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October 18, 2018 03:30
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| ANALYZING SYMMETRY OF NORMAL MODES... | |
| FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2, | |
| REDUCED MASSES IN AMU. | |
| 1 2 3 4 5 | |
| FREQUENCY: 2.81 0.66 0.37 0.17 2.03 | |
| SYMMETRY: A A A A A | |
| REDUCED MASS: 9.40532 8.22898 8.71590 8.67428 8.49811 | |
| IR INTENSITY: 0.00584 0.00020 0.00001 0.00001 0.00463 | |
| 1 OXYGEN X 0.06871571 0.05007380 0.00909592 -0.03878210 0.00105954 | |
| Y -0.07053022 -0.02618412 0.04524950 -0.04380341 -0.03492521 | |
| Z 0.03650738 0.01609867 0.05592553 0.04571017 -0.09000680 | |
| 2 NITROGEN X 0.07262635 0.04931621 0.00882508 -0.03858332 -0.01547814 | |
| Y -0.05913451 -0.02849447 0.04638085 -0.04251926 -0.04767890 | |
| Z 0.02487462 0.01852244 0.05544282 0.04466968 -0.06450518 | |
| 3 OXYGEN X 0.10019285 0.04473625 0.00943226 -0.03732181 -0.03402760 | |
| Y -0.06444091 -0.02864423 0.04709386 -0.04162120 -0.07429594 | |
| Z 0.02006616 0.01908988 0.05545908 0.04465459 -0.06648887 | |
| 4 OXYGEN X 0.04130751 0.05420295 0.00763816 -0.04002542 -0.01355461 | |
| Y -0.03638908 -0.03169511 0.04708126 -0.04200270 -0.02987887 | |
| Z 0.01535172 0.02088130 0.05468747 0.04324407 -0.02661877 | |
| 5 CARBON X 0.00489231 0.05895487 0.00722459 -0.04147314 0.00794939 | |
| Y -0.02575687 -0.03111823 0.04587559 -0.04320698 0.00367299 | |
| Z 0.02103444 0.02048766 0.05450095 0.04314357 -0.02246954 | |
| 6 HYDROGEN X -0.00275831 0.05994864 0.00708082 -0.04176652 0.01110759 | |
| Y -0.04895487 -0.02748942 0.04442193 -0.04429392 0.00086080 | |
| Z 0.04485707 0.01760246 0.05447278 0.04398153 -0.03775100 | |
| 7 CARBON X -0.03242097 0.06409773 0.00564506 -0.04283908 0.00227448 | |
| Y -0.00324285 -0.03385482 0.04663975 -0.04272712 0.01726821 | |
| Z 0.01609539 0.02278053 0.05348500 0.04144567 0.02285722 | |
| 8 HYDROGEN X -0.06266542 0.06801860 0.00471024 -0.04398743 0.00751556 | |
| Y -0.01117872 -0.03171420 0.04555523 -0.04369286 0.02761068 | |
| Z 0.03604171 0.02140070 0.05317154 0.04148090 0.02912469 | |
| 9 OXYGEN X -0.02384480 0.06357632 0.00510750 -0.04240910 -0.02292954 | |
| Y -0.00500731 -0.03547795 0.04785265 -0.04151356 -0.00721225 | |
| Z 0.01406728 0.02399183 0.05290620 0.04055189 0.04691165 | |
| 10 CARBON X -0.00253832 0.06084245 0.00583854 -0.04158203 -0.02587774 | |
| Y 0.02476277 -0.04016833 0.04969564 -0.04003006 -0.00663944 | |
| Z -0.02114196 0.02731801 0.05279457 0.03969007 0.05779854 | |
| 11 CARBON X -0.03019431 0.06387966 0.00559988 -0.04273997 -0.00117093 | |
| Y 0.05368443 -0.04204684 0.04975650 -0.04045109 0.03125534 | |
| Z -0.03882499 0.02909010 0.05265249 0.03912805 0.06660485 | |
| 12 HYDROGEN X -0.01419890 0.06171859 0.00641801 -0.04214701 0.00287038 | |
| Y 0.07406821 -0.04487665 0.05089303 -0.03964348 0.03672870 | |
| Z -0.06450842 0.03111774 0.05279037 0.03879537 0.06621172 | |
| 13 OXYGEN X -0.07139949 0.06919446 0.00378290 -0.04432376 -0.00092820 | |
| Y 0.06789731 -0.04318775 0.04991249 -0.04049467 0.04681886 | |
| Z -0.03712158 0.03055875 0.05172606 0.03778487 0.10408584 | |
| 14 CARBON X -0.03522648 0.06406860 0.00610146 -0.04298985 0.01822693 | |
| Y 0.03467760 -0.03817156 0.04770017 -0.04211061 0.04394891 | |
| Z -0.01863601 0.02607690 0.05349588 0.04066888 0.03217018 | |
| 15 HYDROGEN X -0.06658433 0.06775876 0.00539788 -0.04421655 0.03414670 | |
| Y 0.04693589 -0.03841566 0.04694888 -0.04287914 0.07049922 | |
| Z -0.01826049 0.02637536 0.05321998 0.04034253 0.04090697 | |
| 16 OXYGEN X 0.00251140 0.05893300 0.00791059 -0.04162416 0.02690776 | |
| Y 0.03265845 -0.03807274 0.04777419 -0.04202141 0.04021349 | |
| Z -0.03097606 0.02591010 0.05468418 0.04183254 -0.00270442 | |
| 17 CARBON X 0.01167087 0.05767974 0.00839850 -0.04131400 0.03043481 | |
| Y 0.00001687 -0.03353115 0.04608576 -0.04320604 0.03000668 | |
| Z -0.00503670 0.02236926 0.05524207 0.04331083 -0.03558239 | |
| 18 HYDROGEN X 0.03440080 0.05606382 0.00720006 -0.04020379 -0.02821377 | |
| Y 0.01866711 -0.04016595 0.04992823 -0.03964156 -0.02025611 | |
| Z -0.02655095 0.02658942 0.05344739 0.04058336 0.03259534 | |
| 19 HYDROGEN X -0.00579761 0.06167422 0.00511080 -0.04164499 -0.04296317 | |
| Y 0.03104385 -0.04206758 0.05066962 -0.03904530 -0.01931324 | |
| Z -0.02600404 0.02889700 0.05218382 0.03861793 0.08425117 | |
| 20 HYDROGEN X -0.08224205 0.07078045 0.00301983 -0.04476285 -0.00848612 | |
| Y 0.04975751 -0.04100709 0.04911221 -0.04098534 0.03743330 | |
| Z -0.01591664 0.02905279 0.05156512 0.03785080 0.10771787 | |
| 21 HYDROGEN X 0.04505688 0.05321228 0.00970882 -0.04008703 0.03174288 | |
| Y -0.00563341 -0.03329582 0.04631384 -0.04298679 0.01977175 | |
| Z -0.01318480 0.02215056 0.05608138 0.04408372 -0.06142466 | |
| 22 HYDROGEN X -0.01109308 0.06035925 0.00821439 -0.04219368 0.04799302 | |
| Y 0.00030492 -0.03214529 0.04473876 -0.04427218 0.05180214 | |
| Z 0.00382665 0.02132572 0.05527966 0.04364687 -0.04224523 | |
| TRANS. SAYVETZ X 1.72314204 11.13850194 1.33383877 -7.87007020 -0.47389020 | |
| Y -0.87474016 -6.61062630 9.06842329 -8.01860830 0.02506671 | |
| Z -0.00389322 4.44690233 10.33296673 8.02558916 0.21741467 | |
| TOTAL 1.93246061 13.69458089 13.81251709 13.80746774 0.52198602 | |
| ROT. SAYVETZ X 7.47511001 0.38779119 -0.55425392 -1.17122959 45.27346004 | |
| Y 31.08884101 -4.80398296 1.01564673 1.99403680-37.86641359 | |
| Z 47.11485478 -6.21973132 1.65701329 1.37790372 17.80885842 | |
| TOTAL 56.94034462 7.86852540 2.02099696 2.69194728 61.64987348 | |
| 6 7 8 9 10 | |
| FREQUENCY: 4.03 56.69 79.94 91.92 128.73 | |
| SYMMETRY: A A A A A | |
| REDUCED MASS: 5.05160 6.55897 12.26259 9.03051 5.38922 | |
| IR INTENSITY: 0.01882 0.03220 0.00904 0.02023 0.03840 | |
| 1 OXYGEN X 0.03477584 0.02232438 0.13730960 0.00106763 -0.01610415 | |
| Y -0.04652305 -0.00002728 -0.13628651 0.00007981 -0.00987321 | |
| Z -0.00852981 0.02621329 -0.04348770 0.05475719 -0.01237240 | |
| 2 NITROGEN X -0.00463740 0.05253414 0.01784098 0.00834429 -0.02390271 | |
| Y 0.00485791 -0.00280388 -0.01031182 0.02667466 -0.03735984 | |
| Z -0.00238398 -0.00324210 -0.00445233 0.02880564 0.01352535 | |
| 3 OXYGEN X -0.03685753 0.11906752 -0.05981482 -0.02473450 -0.08041495 | |
| Y 0.05380029 -0.02693557 0.07059474 0.11804896 -0.03507001 | |
| Z 0.01060073 -0.01654896 0.02052137 0.04960590 0.02114105 | |
| 4 OXYGEN X -0.01620971 0.00408204 -0.04175758 0.06836989 0.04630126 | |
| Y 0.01039707 0.02714445 0.05027222 -0.06124031 -0.07875391 | |
| Z -0.01146351 -0.02402724 0.01389318 -0.03281724 0.03129867 | |
| 5 CARBON X 0.02412638 -0.02967042 -0.02491643 0.01920457 0.01701383 | |
| Y -0.04954100 0.02313061 0.03306969 -0.04070759 -0.02267866 | |
| Z -0.02684723 -0.02187215 0.00844145 -0.02395724 0.04364025 | |
| 6 HYDROGEN X 0.02934623 -0.03419605 -0.02291232 0.00950371 0.00972012 | |
| Y -0.08901126 0.03033211 0.04734884 -0.05764272 -0.03060107 | |
| Z -0.06731060 0.00087699 0.00138112 0.01228116 0.07461796 | |
| 7 CARBON X -0.00256513 -0.01801603 -0.00509747 -0.01400765 -0.01972225 | |
| Y -0.03786247 0.01173407 0.02325786 -0.01671765 -0.00044593 | |
| Z -0.05031795 -0.03817378 0.00966476 -0.01171257 0.02821154 | |
| 8 HYDROGEN X -0.00050399 0.00104691 0.00111149 -0.03272119 -0.05556824 | |
| Y -0.07965885 -0.00998584 0.03790121 -0.02073717 -0.03692696 | |
| Z -0.09747906 -0.07982393 0.01979958 0.00190103 0.02156419 | |
| 9 OXYGEN X -0.06172725 -0.05258011 0.01775175 -0.03057322 -0.02377742 | |
| Y 0.01976091 0.05058159 0.00881463 -0.02949919 0.04714197 | |
| Z -0.06535688 -0.05164279 0.01095959 0.00073006 -0.00477936 | |
| 10 CARBON X -0.06108798 -0.07976224 0.01089781 -0.03915783 -0.00280000 | |
| Y 0.07117010 0.03550326 -0.01861680 -0.04384056 0.10610438 | |
| Z -0.00171367 0.02454214 -0.00128202 0.01334254 -0.00685388 | |
| 11 CARBON X -0.01099906 -0.01988507 0.00015700 -0.01582087 -0.00281420 | |
| Y 0.03770456 -0.03505570 -0.02179344 -0.00816511 0.01639226 | |
| Z 0.02822163 0.06304322 -0.00667421 0.02196210 -0.00110136 | |
| 12 HYDROGEN X 0.00638142 -0.04894391 -0.01567610 -0.02117766 -0.04811151 | |
| Y 0.06386920 -0.07127224 -0.04373590 -0.01557539 -0.04295530 | |
| Z 0.08362986 0.12690126 -0.01729423 0.01701419 0.04175812 | |
| 13 OXYGEN X -0.02886440 0.06393661 0.02929183 0.00490036 0.11008961 | |
| Y 0.02852961 -0.06852837 -0.02812814 0.00767435 -0.04378390 | |
| Z -0.00758153 0.04834058 0.00218957 0.07640706 -0.05613831 | |
| 14 CARBON X 0.03538241 0.00159801 -0.01815336 -0.00314380 -0.01884176 | |
| Y -0.02809542 -0.01483569 0.00773069 0.02533000 0.03076132 | |
| Z 0.01506427 0.01830669 -0.00390854 -0.02365006 0.00733052 | |
| 15 HYDROGEN X 0.06292093 0.05386586 -0.02151101 0.00912078 -0.03247121 | |
| Y -0.06735111 -0.01285326 0.01296285 0.08152604 0.05837145 | |
| Z 0.00693957 0.02388067 -0.00283777 -0.00687054 0.01324292 | |
| 16 OXYGEN X 0.07046030 -0.03612782 -0.03636879 0.00863825 -0.00046384 | |
| Y -0.02330877 -0.01547194 0.00835827 0.01626500 0.02696403 | |
| Z 0.06988200 0.00668384 -0.01059681 -0.09933313 -0.03345419 | |
| 17 CARBON X 0.08244401 -0.04553261 -0.03999347 0.01285193 0.00322815 | |
| Y -0.06240564 0.01823590 0.02328464 -0.00315092 0.01292115 | |
| Z 0.03945779 -0.02764031 0.00663938 -0.07211885 -0.01025198 | |
| 18 HYDROGEN X -0.05112478 -0.12368034 -0.00462901 -0.05145874 0.03045930 | |
| Y 0.09010002 0.05961724 -0.02150726 -0.05645551 0.14253304 | |
| Z 0.03427576 0.06056835 -0.00872896 -0.01239196 0.06546679 | |
| 19 HYDROGEN X -0.10411636 -0.09077332 0.02886554 -0.04859962 -0.00484475 | |
| Y 0.11032208 0.05188358 -0.03303062 -0.06211320 0.16054050 | |
| Z -0.01607339 0.01368382 0.00247714 0.04067306 -0.06695586 | |
| 20 HYDROGEN X -0.05337437 0.07689671 0.04506995 0.00152420 0.13900433 | |
| Y 0.01583105 -0.03439982 -0.01226985 0.00358956 0.01661900 | |
| Z -0.05646280 -0.02021386 0.00716961 0.07772056 -0.15714225 | |
| 21 HYDROGEN X 0.09744520 -0.07811247 -0.04392524 0.03738197 0.02427768 | |
| Y -0.04878561 0.01219414 0.02388231 -0.01387081 0.00039510 | |
| Z 0.07705192 -0.04931746 0.00500508 -0.09399637 -0.03835780 | |
| 22 HYDROGEN X 0.11743052 -0.02811737 -0.05320790 -0.01610865 -0.02395833 | |
| Y -0.11448670 0.04846787 0.02706476 0.01846624 0.04083675 | |
| Z 0.02541302 -0.03438854 0.01169730 -0.06066552 0.00042340 | |
| TRANS. SAYVETZ X 0.23332327 0.09690381 -0.02058066 -0.03490012 -0.01323075 | |
| Y -0.19815647 -0.03177556 0.03585069 0.02372789 0.01120543 | |
| Z -0.19621959 0.03992319 0.00673901 0.01458007 0.00676378 | |
| TOTAL 0.36360399 0.10951665 0.04188376 0.04464985 0.01861084 | |
| ROT. SAYVETZ X-18.29156975 0.21853164 0.01363473 -0.53731856 -0.31204063 | |
| Y-16.20462551 1.08449129 -0.15255294 0.04491417 -0.39000961 | |
| Z 21.65888852 1.10487202 0.27323505 0.01074156 -0.80102182 | |
| TOTAL 32.65392571 1.56352794 0.31323426 0.53929946 0.94398771 | |
| 11 12 13 14 15 | |
| FREQUENCY: 170.02 212.22 269.29 289.85 392.24 | |
| SYMMETRY: A A A A A | |
| REDUCED MASS: 4.07919 6.96807 7.56372 4.57686 5.58273 | |
| IR INTENSITY: 0.01309 0.30161 0.05453 0.10519 0.24210 | |
| 1 OXYGEN X -0.01919970 0.04733629 0.06578849 0.01363184 0.02769399 | |
| Y -0.00138304 0.05293029 0.08829411 0.01893306 0.02801824 | |
| Z 0.01727220 -0.05712949 -0.07955731 -0.01517945 -0.00933481 | |
| 2 NITROGEN X -0.01965996 0.01655464 0.05047209 0.01664124 0.00647394 | |
| Y 0.00087721 0.00397442 0.05254988 -0.00487137 0.01229623 | |
| Z 0.01569659 0.00652096 -0.03620261 -0.00220683 0.02224788 | |
| 3 OXYGEN X 0.02178096 -0.05384996 0.00762574 -0.01854607 -0.01933103 | |
| Y -0.04075054 -0.04933856 0.02426219 -0.00172127 -0.03071119 | |
| Z 0.00284617 0.00612757 -0.03511705 0.00307775 0.01976372 | |
| 4 OXYGEN X -0.07642971 0.06471693 0.05884560 0.06321152 -0.01178135 | |
| Y 0.06409037 0.00309033 0.02479293 -0.04626288 0.03423285 | |
| Z 0.03299187 0.06644031 -0.00207312 -0.00235717 0.03534414 | |
| 5 CARBON X 0.00749629 0.03888387 0.00260282 -0.01154213 -0.02398600 | |
| Y -0.02014184 0.01373157 -0.01544743 0.00237043 -0.01438967 | |
| Z 0.00729319 0.06560585 0.00347301 0.01082669 0.01277363 | |
| 6 HYDROGEN X 0.01804155 0.03252550 -0.00335186 -0.02383029 -0.02512476 | |
| Y -0.06282350 0.02813216 -0.04008009 -0.02410581 0.01342601 | |
| Z -0.05839604 0.10640207 0.02939574 0.05808663 0.03464571 | |
| 7 CARBON X -0.02580423 0.01871838 -0.03633183 -0.04568523 0.00413610 | |
| Y 0.00243443 -0.00295674 -0.01648302 0.02149587 -0.05840073 | |
| Z -0.01608031 -0.02281178 0.02650757 -0.02366723 -0.03383081 | |
| 8 HYDROGEN X -0.05771942 -0.00415471 -0.03649294 -0.07149472 0.01284744 | |
| Y -0.00134953 -0.05321497 0.00916601 0.01371628 -0.05549526 | |
| Z 0.01120107 -0.05447134 0.05470523 -0.00761239 -0.04169597 | |
| 9 OXYGEN X -0.01088188 0.02361174 -0.06186507 -0.00515149 -0.02784972 | |
| Y -0.00628126 0.07777974 -0.08002205 0.01336870 -0.09201836 | |
| Z -0.01753957 -0.07620033 0.07780172 -0.03642459 -0.01688989 | |
| 10 CARBON X -0.02102329 -0.03200359 -0.01762693 -0.03076049 0.02393486 | |
| Y -0.03956535 -0.01991471 0.00643112 -0.08238656 0.04109539 | |
| Z -0.02792923 -0.00313745 0.02307483 -0.05857597 -0.03801396 | |
| 11 CARBON X -0.00998227 -0.00497496 -0.04229777 -0.02102363 0.02851986 | |
| Y 0.00064695 -0.02711947 -0.00922783 0.00494257 0.05212089 | |
| Z -0.02708860 0.01519552 0.00735746 -0.06127706 -0.02836844 | |
| 12 HYDROGEN X -0.04730099 0.02111642 -0.06125314 -0.05364858 0.04419041 | |
| Y -0.05073002 0.00886768 -0.03463705 -0.04142209 0.07396368 | |
| Z -0.04561813 0.02026983 0.01213328 -0.09781025 -0.02014016 | |
| 13 OXYGEN X 0.08054555 -0.07153430 0.00097282 0.05272573 0.07022386 | |
| Y -0.00123411 0.00678027 -0.04166317 0.01364758 0.09525004 | |
| Z 0.04721669 0.04349809 -0.03232174 0.03134642 0.07794888 | |
| 14 CARBON X -0.02568404 0.01551850 -0.04490353 -0.04521553 0.01601997 | |
| Y 0.05144507 -0.02628921 0.00474124 0.02114285 -0.03594931 | |
| Z -0.05299009 -0.01870298 0.01374420 -0.03139212 -0.02601162 | |
| 15 HYDROGEN X -0.04079260 0.04178301 -0.05430879 -0.08441857 -0.00283501 | |
| Y 0.08481507 0.00403923 0.01907050 -0.08620552 -0.07439930 | |
| Z -0.04510914 -0.00702590 0.01722776 -0.06519834 -0.03974187 | |
| 16 OXYGEN X 0.03051895 -0.01614279 -0.01119004 -0.00196296 -0.03212245 | |
| Y 0.04739138 -0.02989749 0.00240563 0.03571056 -0.05110656 | |
| Z -0.07926476 -0.06525125 -0.00234520 0.14441949 0.00126148 | |
| 17 CARBON X 0.05783712 -0.02580187 0.00449986 0.00949387 -0.06195607 | |
| Y -0.04910933 -0.00972232 -0.04433672 0.02088090 -0.00018428 | |
| Z 0.08066780 0.04195834 0.04448536 0.01599840 -0.02686345 | |
| 18 HYDROGEN X -0.04185988 -0.12413745 0.06456229 -0.08479455 0.12735594 | |
| Y -0.05939989 -0.02221747 0.02032759 -0.13505569 0.06866470 | |
| Z -0.06668877 -0.02313425 0.06211290 -0.16562844 0.02892634 | |
| 19 HYDROGEN X -0.01495982 -0.01304181 -0.02750674 -0.01253134 -0.02474736 | |
| Y -0.07513984 -0.05901753 0.05163246 -0.17269345 0.12548724 | |
| Z 0.00786184 0.02703285 -0.02037275 0.02994253 -0.09987721 | |
| 20 HYDROGEN X 0.10385204 -0.10731606 0.02551872 0.10029951 -0.01135110 | |
| Y 0.02879397 -0.04169198 -0.00512136 0.04821817 0.04995749 | |
| Z 0.03107452 0.07879237 -0.06885427 0.09211718 -0.07210012 | |
| 21 HYDROGEN X 0.17205218 -0.00771274 0.04746936 -0.01992733 -0.09979037 | |
| Y -0.00857921 -0.00024036 -0.01863800 0.00924626 -0.03216599 | |
| Z 0.20802982 0.06869984 0.11816299 -0.02106699 -0.11804418 | |
| 22 HYDROGEN X -0.02083656 -0.10023338 -0.01792093 0.08982152 -0.06101313 | |
| Y -0.21375027 -0.03175790 -0.13186317 0.05993557 0.10794713 | |
| Z 0.11105806 0.07103139 0.05338057 -0.01541832 -0.02742792 | |
| TRANS. SAYVETZ X 0.01101591 -0.00107874 -0.00316936 -0.00354127 -0.00080701 | |
| Y -0.01115296 0.00119575 0.00184855 0.00084345 0.00197211 | |
| Z -0.00276940 -0.00137067 -0.00075739 -0.00456137 -0.00152770 | |
| TOTAL 0.01591881 0.00211477 0.00374641 0.00583593 0.00262190 | |
| ROT. SAYVETZ X -0.00579630 0.06355496 -0.00085213 -0.13392330 0.06319046 | |
| Y 0.20675961 0.23412982 -0.06315681 0.14011179 -0.09574793 | |
| Z 0.14685317 0.31152962 0.00021951 0.06550728 -0.00350858 | |
| TOTAL 0.25367102 0.39485024 0.06316294 0.20459220 0.11477373 | |
| 16 17 18 19 20 | |
| FREQUENCY: 396.47 413.05 467.75 524.11 592.39 | |
| SYMMETRY: A A A A A | |
| REDUCED MASS: 3.01428 1.09434 2.60382 4.08729 5.94799 | |
| IR INTENSITY: 0.04482 2.26957 0.23310 0.14693 0.04800 | |
| 1 OXYGEN X 0.02949778 0.00730022 0.01556938 0.00947946 -0.06035546 | |
| Y 0.03082980 0.00723268 0.02209813 0.02077923 -0.05517550 | |
| Z 0.00015087 -0.00026779 -0.01256507 -0.03355755 -0.01394001 | |
| 2 NITROGEN X -0.00207687 0.00019912 0.00260175 0.00223341 -0.02972242 | |
| Y 0.01462833 0.00323504 0.01503164 0.01817712 -0.00906901 | |
| Z 0.03857665 0.00855353 0.00461020 -0.01971363 -0.05949497 | |
| 3 OXYGEN X -0.02281962 -0.00684578 0.00568936 0.03883768 0.05927571 | |
| Y -0.04677789 -0.01179311 -0.00235762 0.03874017 0.07713614 | |
| Z 0.03306804 0.00790388 0.00178878 -0.02249370 -0.06898247 | |
| 4 OXYGEN X -0.03592449 -0.00785682 -0.03002417 -0.04309939 0.00905615 | |
| Y 0.06623139 0.01420021 0.02834784 0.00073724 -0.00348111 | |
| Z 0.05902404 0.01236458 0.00807665 -0.00107959 0.04591599 | |
| 5 CARBON X 0.02727922 0.00298506 0.00644833 -0.00604991 0.06617456 | |
| Y -0.01136447 -0.00658802 -0.05147569 -0.07610139 0.02967742 | |
| Z 0.01742078 0.00026553 -0.00080881 0.02642645 0.11202660 | |
| 6 HYDROGEN X 0.03268303 0.00377459 0.01116239 0.00142429 0.06809967 | |
| Y -0.03784622 -0.00692811 -0.09370698 -0.07694998 0.02918244 | |
| Z -0.01311454 -0.00208812 -0.03873310 -0.00870021 0.10157423 | |
| 7 CARBON X -0.00338145 0.00387328 -0.03672396 -0.02797095 0.00869521 | |
| Y -0.01366165 -0.01265019 -0.01634632 -0.04990566 -0.02269782 | |
| Z -0.00571715 -0.01024364 0.03118259 0.09327750 0.01582032 | |
| 8 HYDROGEN X -0.00911357 0.01713866 -0.07461678 -0.05187559 -0.02173677 | |
| Y -0.02736638 -0.01196248 -0.02100968 -0.09401770 -0.06492756 | |
| Z -0.01558095 -0.01988110 0.06347307 0.07210479 -0.00081929 | |
| 9 OXYGEN X -0.04068832 -0.01812238 0.04154091 0.02833715 -0.03901627 | |
| Y -0.03236847 -0.01316152 0.03197397 0.09457624 -0.02297249 | |
| Z 0.00734580 0.00089921 -0.01420806 0.00863794 0.01064325 | |
| 10 CARBON X -0.05480547 -0.00631929 0.05593848 -0.00557260 -0.02657934 | |
| Y -0.05745635 0.02733657 0.04867164 -0.01832703 0.00534447 | |
| Z 0.00511141 -0.00579559 -0.01464871 0.00348633 -0.02978282 | |
| 11 CARBON X -0.00878829 0.00275036 -0.04497665 0.00563185 -0.02400303 | |
| Y -0.00160379 0.00257668 -0.07451298 0.05256900 -0.01220516 | |
| Z 0.01324849 0.00030252 -0.04145457 -0.00214562 -0.03084897 | |
| 12 HYDROGEN X -0.00796676 -0.01053155 -0.07275467 0.00603770 -0.02634197 | |
| Y 0.00100059 -0.01901879 -0.11476497 0.05282395 -0.01422950 | |
| Z 0.04244397 0.02209254 -0.11456788 -0.00756478 -0.00446621 | |
| 13 OXYGEN X -0.01024916 -0.01367714 -0.04162640 0.04346635 -0.00056827 | |
| Y -0.03832714 -0.00587292 -0.04316287 0.04856374 -0.00536852 | |
| Z -0.06581118 -0.04763419 0.08342568 -0.01779125 0.01725780 | |
| 14 CARBON X 0.02826608 0.00665329 -0.06652260 -0.03996383 0.00773524 | |
| Y 0.00806361 -0.00752163 0.00406774 -0.02784690 -0.02580283 | |
| Z 0.00314353 0.00387313 -0.01757813 0.06112385 -0.03014137 | |
| 15 HYDROGEN X 0.03803668 0.01362766 -0.11845780 -0.12471362 -0.03625232 | |
| Y 0.01505836 0.00246628 -0.00587587 -0.00629625 -0.03854409 | |
| Z 0.00596950 0.00936792 -0.02598531 0.05984652 -0.03765197 | |
| 16 OXYGEN X 0.05777957 0.00439554 0.03064868 -0.00243161 0.03752493 | |
| Y 0.01657418 -0.01477384 0.01393909 -0.06264396 -0.02803621 | |
| Z -0.00269073 -0.00849217 0.02327251 -0.01977525 -0.01287533 | |
| 17 CARBON X 0.04992384 -0.00043943 0.05396108 -0.00746367 0.00493925 | |
| Y 0.06678464 0.00055722 -0.00422995 -0.05810197 0.06859701 | |
| Z -0.07625770 -0.01599955 -0.05581623 -0.03722540 0.05941483 | |
| 18 HYDROGEN X -0.07209794 0.02959899 0.06811246 -0.09348069 0.00411140 | |
| Y -0.11198790 0.03452713 0.16889402 -0.10796730 0.02214474 | |
| Z -0.09378733 0.01259899 0.20017372 -0.17026871 0.00624268 | |
| 19 HYDROGEN X -0.08135759 -0.02628997 0.14590401 0.00151654 -0.00448468 | |
| Y -0.12373671 0.03844179 0.17993067 -0.16197531 0.02572773 | |
| Z 0.09760090 0.00161731 -0.22581102 0.15942095 -0.06892789 | |
| 20 HYDROGEN X -0.03513946 0.42755377 -0.08226903 0.06145718 0.00472640 | |
| Y -0.03579740 0.22580964 -0.08869643 0.07274575 -0.00019871 | |
| Z -0.16969152 0.81391978 0.08664156 -0.02895047 0.01759523 | |
| 21 HYDROGEN X -0.00435600 -0.01539682 0.03594204 -0.02500356 -0.05476670 | |
| Y -0.01138145 -0.01273693 -0.05417038 -0.09439236 0.02445347 | |
| Z -0.28838647 -0.05263615 -0.18646038 -0.12979892 -0.06849219 | |
| 22 HYDROGEN X 0.06507323 -0.00329203 0.08357140 -0.02122789 -0.05327342 | |
| Y 0.30019372 0.04343141 0.13146395 0.04472724 0.23187928 | |
| Z -0.08398805 -0.01531490 -0.06905391 -0.03214836 0.08236172 | |
| TRANS. SAYVETZ X -0.00032857 -0.00030069 -0.00085078 -0.00012953 0.00111911 | |
| Y 0.00048212 -0.00041417 0.00060326 -0.00091314 -0.00103311 | |
| Z -0.00177683 0.00085904 -0.00148986 0.00002104 0.00080107 | |
| TOTAL 0.00187017 0.00099995 0.00181864 0.00092252 0.00172089 | |
| ROT. SAYVETZ X 0.01207608 -0.01298836 0.02815308 0.03270575 -0.00431165 | |
| Y 0.01708855 0.01146706 -0.04505030 0.04110578 -0.01741060 | |
| Z 0.05131514 -0.03190927 -0.09267217 0.00602897 -0.01126039 | |
| TOTAL 0.05541746 0.03630967 0.10681880 0.05287438 0.02117819 | |
| 21 22 23 24 25 | |
| FREQUENCY: 644.56 730.51 774.97 795.46 800.05 | |
| SYMMETRY: A A A A A | |
| REDUCED MASS: 6.52050 9.30496 6.99291 4.53194 11.73042 | |
| IR INTENSITY: 0.22231 0.15917 0.30815 0.44895 0.78621 | |
| 1 OXYGEN X -0.00016176 -0.04455037 -0.01820783 -0.00043956 0.04896103 | |
| Y 0.01253314 -0.06489149 0.00055863 0.02264856 -0.05083158 | |
| Z -0.03533727 0.06218735 0.04568961 -0.01617026 -0.00784289 | |
| 2 NITROGEN X -0.00373986 -0.00946982 0.06512256 0.02249577 -0.14220755 | |
| Y 0.00184424 0.01652859 -0.03303882 -0.03938363 0.15940410 | |
| Z -0.01440513 -0.03252568 -0.02745500 0.00296885 0.04597671 | |
| 3 OXYGEN X 0.03707425 -0.03713391 -0.05251452 0.00353964 0.04060408 | |
| Y 0.03915165 -0.02334623 -0.00909424 0.01545150 -0.05441038 | |
| Z -0.01401734 -0.05882607 -0.01725919 0.02377577 -0.01757519 | |
| 4 OXYGEN X -0.03143512 0.09685640 0.04113083 -0.02879198 0.03943308 | |
| Y -0.03109131 0.12037894 0.04398364 -0.02661089 -0.03756431 | |
| Z 0.02348378 0.00927788 -0.03839603 0.00083149 -0.01932269 | |
| 5 CARBON X -0.04141689 0.07012674 -0.09272772 0.00520239 -0.02314266 | |
| Y -0.06346453 -0.03668924 0.04059870 0.03165977 0.02372215 | |
| Z 0.05177203 0.00880123 -0.00417171 -0.00671968 -0.00441696 | |
| 6 HYDROGEN X -0.04149761 0.05641582 -0.10907795 0.01434305 -0.03086868 | |
| Y -0.05732734 -0.04111071 -0.07949392 0.06116285 -0.00349270 | |
| Z 0.05993081 0.06545342 0.00768446 -0.03372508 0.01947595 | |
| 7 CARBON X -0.02086991 0.00123913 -0.08244114 0.03213463 -0.02002430 | |
| Y -0.07677560 -0.00360202 -0.03582167 -0.00666447 -0.01071154 | |
| Z -0.01909852 -0.02533435 0.02124401 -0.03185553 0.00092922 | |
| 8 HYDROGEN X -0.07291650 -0.03897742 -0.00229075 0.03234420 0.01162163 | |
| Y -0.10813624 0.00135709 -0.02534094 0.04677215 0.00065753 | |
| Z -0.00426389 0.02135712 -0.04528493 0.02794045 -0.01768015 | |
| 9 OXYGEN X 0.04601718 0.03178681 0.01317056 0.08295736 0.01747538 | |
| Y -0.05379961 -0.01072819 -0.01953235 -0.03129603 -0.01491896 | |
| Z -0.09614357 -0.01688016 -0.04846369 -0.04411207 -0.02619325 | |
| 10 CARBON X 0.02706828 0.01087069 0.03009874 -0.01603170 0.00793657 | |
| Y -0.01232183 -0.00773819 -0.01065118 -0.01860042 -0.00717370 | |
| Z 0.02888044 0.04771798 -0.01939197 0.12924088 0.01391215 | |
| 11 CARBON X 0.05764208 -0.02021852 0.01475558 -0.12448187 -0.01819899 | |
| Y -0.00042707 0.02198970 0.00256862 0.05187793 0.00984625 | |
| Z 0.05548127 0.02500020 0.00899511 0.01844901 0.00553405 | |
| 12 HYDROGEN X 0.06078695 -0.03240899 0.00554370 -0.15018790 -0.02783979 | |
| Y 0.00137501 0.00439562 -0.01207035 0.01699209 -0.00391785 | |
| Z 0.01310222 -0.02665039 -0.04604328 -0.08520390 -0.03558013 | |
| 13 OXYGEN X -0.01557927 0.00602156 0.00202762 0.01808996 0.00356923 | |
| Y -0.01074420 0.00652423 0.00242957 0.01527178 0.00310882 | |
| Z -0.02518089 -0.01193089 0.00215311 -0.02075324 -0.00244069 | |
| 14 CARBON X 0.01478242 -0.04288715 -0.03408918 -0.05982611 -0.02487386 | |
| Y 0.05775613 0.02479435 -0.02210363 -0.00618799 -0.00761871 | |
| Z 0.03181641 0.00910782 0.09991252 -0.05269678 0.03018062 | |
| 15 HYDROGEN X 0.09199935 -0.00750108 -0.08761424 -0.04951321 -0.04340477 | |
| Y 0.11578169 0.01112218 0.04902270 -0.05160919 0.01134987 | |
| Z 0.05349466 0.01027469 0.11549499 -0.06179068 0.03456960 | |
| 16 OXYGEN X -0.04750703 -0.04846684 0.07119839 0.03176661 0.03126195 | |
| Y 0.10110057 0.01351055 -0.03229095 -0.03673625 -0.01673094 | |
| Z 0.01816949 0.02316476 -0.04447181 -0.00466305 -0.01421047 | |
| 17 CARBON X -0.01806408 -0.01275037 0.02853410 0.00412250 0.00903075 | |
| Y 0.01717701 -0.06456954 0.07636902 0.01842494 0.02673403 | |
| Z 0.02006347 -0.03830079 0.04849012 0.01774595 0.01040956 | |
| 18 HYDROGEN X 0.03626523 0.01661900 0.04245618 0.00003085 0.01814035 | |
| Y 0.00144876 -0.01511244 -0.01543785 0.01363465 -0.00272523 | |
| Z 0.05582814 0.03682361 -0.02751919 0.19737139 0.02485317 | |
| 19 HYDROGEN X -0.08353855 -0.02468399 -0.03191937 -0.04546377 -0.02117872 | |
| Y 0.04168282 -0.00175888 0.00723026 0.04646859 0.01311902 | |
| Z 0.04561537 0.06691207 0.00185182 0.07987919 0.01114369 | |
| 20 HYDROGEN X -0.02168396 0.02928690 -0.00600902 0.12813887 0.02064713 | |
| Y -0.03234974 0.03716779 -0.00908935 0.15652290 0.02459689 | |
| Z 0.02748436 -0.02864779 0.01184215 -0.09420336 -0.01261635 | |
| 21 HYDROGEN X 0.09170332 0.02034604 -0.04115476 -0.06879519 -0.03297961 | |
| Y -0.01668819 -0.09035837 0.09189368 0.01879988 0.04667675 | |
| Z -0.04720295 -0.09248695 0.07078398 0.00246921 0.05021112 | |
| 22 HYDROGEN X -0.05279633 -0.03388595 0.04143772 0.01802525 0.02898589 | |
| Y 0.05173752 -0.01011649 0.06643214 0.05439903 0.00457413 | |
| Z 0.03354805 -0.03232218 0.04497401 0.01271686 0.00347989 | |
| TRANS. SAYVETZ X 0.00031124 0.00124992 -0.00003253 -0.00017012 -0.00013708 | |
| Y 0.00077200 -0.00060570 -0.00046813 0.00047872 0.00059260 | |
| Z 0.00090484 0.00117178 -0.00014167 0.00019829 -0.00005234 | |
| TOTAL 0.00122947 0.00181720 0.00049017 0.00054537 0.00061049 | |
| ROT. SAYVETZ X 0.00480894 0.01443568 0.00871903 0.00711177 0.00026812 | |
| Y 0.00950837 0.00247863 -0.00004322 0.00520234 0.00190131 | |
| Z 0.01763979 0.01821392 -0.01607457 0.00640132 -0.00390707 | |
| TOTAL 0.02060819 0.02337262 0.01828702 0.01089121 0.00435340 | |
| 26 27 28 29 30 | |
| FREQUENCY: 836.60 879.73 898.15 919.90 943.04 | |
| SYMMETRY: A A A A A | |
| REDUCED MASS: 2.88821 4.94045 2.86389 3.02822 8.39014 | |
| IR INTENSITY: 0.01761 0.11459 1.44967 0.49687 7.44242 | |
| 1 OXYGEN X -0.00693267 -0.02290265 -0.01822908 0.02069257 0.01393790 | |
| Y -0.00256994 0.00191178 -0.00309811 0.01463339 -0.00466566 | |
| Z -0.01820030 -0.06455374 -0.04210594 0.01735173 0.07199614 | |
| 2 NITROGEN X -0.01083556 -0.04406362 -0.03416733 0.01750945 0.08158182 | |
| Y -0.00270077 -0.06319414 -0.04318428 0.01498672 0.08393286 | |
| Z -0.00201078 0.02557502 0.01746785 0.00192095 -0.06142793 | |
| 3 OXYGEN X 0.01421027 0.04376945 0.02743902 -0.01343822 -0.03158349 | |
| Y 0.01289259 0.03273128 0.02007480 -0.01663500 -0.00372216 | |
| Z -0.00448204 0.04141773 0.02567845 0.00920584 -0.07256292 | |
| 4 OXYGEN X 0.00711864 0.01125984 0.02324958 -0.04134889 -0.06459000 | |
| Y -0.00809819 0.00766028 0.02002910 -0.03049981 -0.08308445 | |
| Z 0.02874135 0.05276906 0.03156830 -0.04877269 0.10710062 | |
| 5 CARBON X -0.03785980 0.03947098 -0.00017101 0.13323711 -0.00171726 | |
| Y -0.04439010 0.04258753 0.04244929 -0.04435770 0.04760905 | |
| Z 0.01429048 -0.00878203 -0.00323634 -0.03572035 0.00022588 | |
| 6 HYDROGEN X -0.06935247 0.03417883 -0.00893799 0.16367159 -0.01606508 | |
| Y -0.30604924 0.06293453 0.07292551 -0.17698026 0.08699772 | |
| Z 0.03103788 0.02736773 0.04778390 -0.21027241 0.09780545 | |
| 7 CARBON X -0.12513578 -0.00575859 -0.02121447 0.02338411 0.00264767 | |
| Y 0.13298598 0.05523759 0.01830366 0.05238874 0.04406583 | |
| Z -0.07066951 -0.04994850 0.00270267 -0.03473365 -0.02110573 | |
| 8 HYDROGEN X -0.17909603 0.07522277 0.02460868 0.02870121 0.04488644 | |
| Y 0.21717059 0.07282729 0.00845551 0.01330314 0.04357906 | |
| Z 0.06299888 -0.11177062 -0.05552973 -0.08277012 -0.06705080 | |
| 9 OXYGEN X 0.01415613 0.00591768 -0.04388344 -0.03182766 -0.01220773 | |
| Y 0.00543196 -0.03662969 0.00422879 -0.00918620 -0.01067696 | |
| Z 0.02001020 -0.02534399 -0.01496505 -0.01797646 -0.01701020 | |
| 10 CARBON X 0.03898435 0.04688209 -0.03170342 0.01790938 0.00829455 | |
| Y -0.00888538 0.01245045 -0.04154011 -0.00977636 -0.01203370 | |
| Z 0.03049711 -0.07977759 0.08988329 0.00723971 0.00053168 | |
| 11 CARBON X 0.03308015 -0.04665569 0.10332882 0.02904927 0.00363807 | |
| Y 0.00174086 0.03616504 -0.07127305 -0.01710809 -0.00393757 | |
| Z 0.03875275 0.03320174 -0.05629849 -0.01570674 -0.00455865 | |
| 12 HYDROGEN X 0.05957664 -0.08387707 0.11824946 0.00630312 -0.00732677 | |
| Y 0.03627416 -0.00949977 -0.06526456 -0.05351629 -0.02088642 | |
| Z 0.05746529 0.03489229 -0.26750734 -0.15214365 -0.07256130 | |
| 13 OXYGEN X 0.00387780 -0.01128657 0.02386665 0.00435526 0.00124168 | |
| Y 0.01033210 -0.02694709 0.05848029 0.01351658 0.00490454 | |
| Z -0.01230627 0.02222600 -0.03182638 -0.00239375 -0.00094317 | |
| 14 CARBON X 0.02900451 -0.05147768 -0.03325146 -0.05500614 -0.01742177 | |
| Y -0.00640398 0.00959400 -0.00004710 0.02195068 0.00945925 | |
| Z -0.04550177 0.11720713 0.03008844 0.08099587 0.03718022 | |
| 15 HYDROGEN X 0.22012749 0.01571172 -0.17650604 -0.08349100 -0.00696655 | |
| Y -0.08540544 0.05063570 -0.00197030 0.02241649 0.01687473 | |
| Z -0.04820942 0.13975438 0.01503334 0.08267170 0.04228275 | |
| 16 OXYGEN X 0.01351674 0.00214506 0.01020378 -0.04469295 0.01261553 | |
| Y -0.05427828 -0.01312596 -0.00896343 -0.01396990 -0.00758994 | |
| Z -0.01235914 -0.00738514 -0.00087860 -0.00912435 -0.00071755 | |
| 17 CARBON X 0.00941782 0.01021036 0.01571177 -0.00815837 0.01133607 | |
| Y -0.01753154 -0.03659638 -0.01846482 0.03286684 -0.04536025 | |
| Z 0.02464224 -0.05100731 -0.04521903 0.08551979 -0.05248835 | |
| 18 HYDROGEN X 0.05562951 0.11713880 -0.11665367 -0.00741825 0.01166669 | |
| Y 0.00060235 -0.05611969 0.07440265 0.00270069 0.00598590 | |
| Z 0.04984430 -0.19497966 0.28593704 0.02349991 0.03325296 | |
| 19 HYDROGEN X 0.01455256 0.01117175 -0.10862707 -0.04350979 -0.02685937 | |
| Y 0.01757944 -0.03082763 0.09330845 0.01738080 0.02139190 | |
| Z 0.02102461 -0.01082522 -0.00548677 0.01777192 -0.01445962 | |
| 20 HYDROGEN X -0.00512837 0.02740709 -0.08434890 -0.03067439 0.00001183 | |
| Y -0.00303626 0.02960380 -0.08109650 -0.02713317 0.00629688 | |
| Z 0.00249416 -0.03535472 0.05718542 0.00884606 -0.01029679 | |
| 21 HYDROGEN X -0.02969127 0.00617849 0.01607301 -0.13633673 0.02033627 | |
| Y -0.06930792 -0.00954828 0.01657703 -0.01499353 -0.02975902 | |
| Z -0.10922126 0.02139995 0.04696915 -0.06556493 -0.00626286 | |
| 22 HYDROGEN X -0.01943444 0.03851774 0.06245307 -0.12642306 0.04358397 | |
| Y 0.12085750 -0.10926233 -0.11767431 0.24979131 -0.10536839 | |
| Z 0.03321702 -0.06335060 -0.06412974 0.12846804 -0.06497532 | |
| TRANS. SAYVETZ X 0.00063343 0.00087051 0.00035306 -0.00041726 -0.00148127 | |
| Y 0.00004645 -0.00111926 -0.00035621 0.00061582 0.00143759 | |
| Z -0.00012852 0.00045573 0.00007486 -0.00050280 -0.00015201 | |
| TOTAL 0.00064800 0.00148937 0.00050709 0.00089785 0.00206977 | |
| ROT. SAYVETZ X -0.02495380 -0.00797636 0.01029783 -0.00058612 -0.01160970 | |
| Y 0.00129390 -0.01904678 0.01862585 0.00335999 0.00335705 | |
| Z 0.01685769 -0.00613561 -0.00277026 -0.00719784 -0.00646713 | |
| TOTAL 0.03014213 0.02154177 0.02146257 0.00796505 0.01370689 | |
| 31 32 33 34 35 | |
| FREQUENCY: 950.61 996.57 999.29 1021.24 1065.16 | |
| SYMMETRY: A A A A A | |
| REDUCED MASS: 2.51615 2.14678 2.04949 2.77614 2.35391 | |
| IR INTENSITY: 0.33944 0.24041 0.21840 0.71679 0.76901 | |
| 1 OXYGEN X 0.00609259 0.00047679 0.00077185 0.00899006 0.01680029 | |
| Y 0.00429588 0.00044064 0.00128310 0.00650193 0.01133575 | |
| Z 0.00761885 -0.00027145 0.00088205 0.00462388 0.01310385 | |
| 2 NITROGEN X 0.00582395 0.00143072 0.00258456 -0.00260610 -0.00161796 | |
| Y 0.00163298 0.00001133 -0.00057303 -0.00545337 -0.00263110 | |
| Z 0.00057241 0.00040682 0.00031128 0.00657989 0.00466124 | |
| 3 OXYGEN X -0.00409880 0.00045861 0.00027841 -0.00597589 -0.00873307 | |
| Y -0.00507520 -0.00043191 -0.00084307 -0.00744023 -0.01077108 | |
| Z 0.00511416 0.00385819 0.00371398 0.00757793 0.01033558 | |
| 4 OXYGEN X -0.01877486 -0.00625352 -0.01475194 -0.00613150 -0.02146556 | |
| Y -0.00335958 -0.00504948 0.00365917 0.00487239 -0.00958553 | |
| Z -0.01074914 0.00282820 0.00674420 -0.05981423 -0.07411989 | |
| 5 CARBON X 0.09132578 0.01708045 0.07544371 -0.01410400 0.02365426 | |
| Y 0.04072579 0.02844715 0.00731460 0.00676669 0.07362765 | |
| Z -0.01434641 -0.00718972 -0.02140220 0.04558400 0.07440892 | |
| 6 HYDROGEN X 0.10880885 0.02209452 0.08256211 0.00230479 0.05689733 | |
| Y 0.07277917 0.10100748 0.02366210 0.30504839 0.34547272 | |
| Z -0.06673172 0.00572703 -0.02742352 0.07996154 0.03934323 | |
| 7 CARBON X -0.06903095 -0.02187879 -0.07710713 0.01113382 -0.04252172 | |
| Y 0.02776612 -0.03470533 -0.06163307 0.02516547 0.00498128 | |
| Z 0.09448304 -0.02434221 0.00352447 0.01440460 -0.01774052 | |
| 8 HYDROGEN X -0.26405377 -0.10682479 -0.24587134 -0.09643325 -0.09460635 | |
| Y 0.05811468 -0.07729153 -0.19611570 0.00731735 -0.07547011 | |
| Z 0.31107910 0.00688910 0.01636699 0.09440292 -0.05966434 | |
| 9 OXYGEN X 0.06386415 -0.04268338 -0.05328425 -0.00714167 -0.04461293 | |
| Y -0.05900910 0.00328161 0.03931419 -0.01002919 0.01162091 | |
| Z -0.04567800 -0.00425020 -0.00661068 -0.01561300 -0.01393655 | |
| 10 CARBON X -0.07641080 0.09263842 0.08095675 -0.01484576 0.06513214 | |
| Y 0.02277631 0.08486487 -0.06328230 -0.01452023 -0.04719021 | |
| Z -0.04862147 0.06466623 0.02239556 -0.02133818 0.00875173 | |
| 11 CARBON X 0.04714487 0.06149240 -0.04981503 0.00236711 0.01177482 | |
| Y -0.00410945 0.04205441 0.00114887 -0.00567842 0.00016747 | |
| Z 0.03200494 -0.01124770 0.00997687 -0.00409619 0.05909682 | |
| 12 HYDROGEN X 0.07648891 0.00670496 -0.05758006 -0.05306622 0.08655690 | |
| Y 0.04475636 -0.04646906 -0.01411635 -0.08317693 0.10717293 | |
| Z 0.20923030 -0.11716535 -0.11832924 -0.12732473 0.22977169 | |
| 13 OXYGEN X -0.00411276 -0.02096194 0.00740124 -0.00697823 0.00699858 | |
| Y 0.00111479 -0.06356827 0.01422992 -0.00595375 0.01617698 | |
| Z -0.00330102 0.02763033 -0.01058061 -0.00368886 -0.01243246 | |
| 14 CARBON X -0.00997555 -0.04477765 0.05541880 0.02685720 -0.04588624 | |
| Y 0.00198010 0.02258088 0.02420695 0.11703716 -0.06538104 | |
| Z -0.02616980 -0.07248615 0.00787206 0.01215807 -0.01882902 | |
| 15 HYDROGEN X -0.06798185 -0.10313774 0.32261799 0.13710296 -0.09251567 | |
| Y -0.02138049 -0.02427992 0.03095437 0.20444321 -0.10702558 | |
| Z -0.03654307 -0.09414022 0.03804040 0.05050518 -0.03757495 | |
| 16 OXYGEN X -0.01348384 0.02511490 0.00061095 0.09614900 -0.02962557 | |
| Y -0.02912896 -0.01984383 -0.01763504 -0.03036442 0.02741547 | |
| Z 0.01150399 0.00803444 0.01643427 0.01164535 -0.01342776 | |
| 17 CARBON X 0.00985251 -0.01059869 -0.03088974 -0.09114387 0.05868796 | |
| Y 0.01372004 0.00126782 0.04959729 -0.09994018 -0.04614151 | |
| Z -0.03292573 -0.00556723 -0.04193554 0.02612780 0.01125822 | |
| 18 HYDROGEN X -0.01309163 0.04975777 0.05870754 -0.01031591 0.08675746 | |
| Y 0.03052667 -0.09535410 -0.00864131 0.01882974 -0.01670402 | |
| Z -0.01849853 -0.27051454 0.10992102 0.03437278 0.06444707 | |
| 19 HYDROGEN X -0.19751567 -0.15312905 0.19826296 -0.02614139 0.12288541 | |
| Y 0.07391079 -0.08748560 -0.01343810 0.04032864 -0.00472345 | |
| Z -0.02281560 0.43898926 -0.11832457 -0.07874582 -0.07980892 | |
| 20 HYDROGEN X -0.02723495 -0.08559368 0.05632873 -0.01899883 0.02806704 | |
| Y -0.03451532 -0.14847912 0.07597719 -0.02088209 0.03968131 | |
| Z 0.03018459 0.06977791 -0.03325845 0.00150498 -0.00904736 | |
| 21 HYDROGEN X -0.09713812 -0.09915513 -0.12582805 -0.14812428 0.20749153 | |
| Y 0.08603609 0.02649949 0.16607422 -0.17147550 -0.13310470 | |
| Z 0.13240030 0.04098382 0.23177992 -0.15615933 -0.17724294 | |
| 22 HYDROGEN X 0.01696143 0.02671929 -0.03107654 -0.05247851 0.05723802 | |
| Y -0.11125973 -0.01757295 -0.18362810 0.10487277 0.10008135 | |
| Z -0.03547355 -0.01842713 -0.03837658 0.01968917 0.00894058 | |
| TRANS. SAYVETZ X -0.00033646 0.00012771 0.00114369 0.00063403 -0.00000181 | |
| Y -0.00043190 -0.00034637 -0.00007234 -0.00031727 0.00014383 | |
| Z 0.00019870 -0.00061903 -0.00032056 -0.00023505 0.00045175 | |
| TOTAL 0.00058243 0.00072075 0.00118996 0.00074693 0.00047409 | |
| ROT. SAYVETZ X -0.02240719 -0.01713723 0.00215383 0.00911626 -0.00929546 | |
| Y 0.01852269 0.01123680 -0.00953139 -0.00091430 -0.01390697 | |
| Z -0.00099332 0.01404236 0.00611354 -0.00351170 0.00117043 | |
| TOTAL 0.02908881 0.02484227 0.01152656 0.00981194 0.01676841 | |
| 36 37 38 39 40 | |
| FREQUENCY: 1084.23 1128.53 1143.68 1171.58 1177.94 | |
| SYMMETRY: A A A A A | |
| REDUCED MASS: 1.86531 2.43558 2.93306 5.02049 7.16880 | |
| IR INTENSITY: 0.12438 1.23577 2.71505 1.31186 2.91187 | |
| 1 OXYGEN X 0.01222489 -0.00534029 0.02058597 -0.00773445 -0.00329475 | |
| Y 0.00849560 -0.00483626 0.01530127 -0.00496898 -0.00219998 | |
| Z 0.01039387 -0.00283417 0.01676843 -0.00623973 -0.00174204 | |
| 2 NITROGEN X -0.00204114 0.00110776 -0.00002110 0.00139966 0.00340703 | |
| Y -0.00197984 0.00235091 -0.00361508 0.00120273 0.00253614 | |
| Z 0.00271452 -0.00126505 0.00302402 -0.00099691 -0.00029995 | |
| 3 OXYGEN X -0.00664694 0.00247100 -0.00902414 0.00283693 0.00131980 | |
| Y -0.00624502 0.00202233 -0.00555863 0.00247598 0.00003597 | |
| Z -0.00023890 0.00179936 -0.01039080 0.00036366 0.00426011 | |
| 4 OXYGEN X -0.01314176 0.01015327 -0.03619121 0.01191044 -0.00159239 | |
| Y 0.00364960 -0.01021019 0.00540352 0.00584710 -0.00893613 | |
| Z -0.05311600 0.02647437 -0.06133448 0.02198210 0.01696452 | |
| 5 CARBON X 0.00066705 -0.00801187 0.02495151 0.00088234 0.04572712 | |
| Y 0.00455503 0.04142897 -0.05708601 -0.01603415 0.02466923 | |
| Z 0.07342129 -0.04547501 0.11770615 -0.03909854 -0.04657322 | |
| 6 HYDROGEN X 0.00976723 0.00794063 0.00378009 -0.00075830 0.05895578 | |
| Y 0.07256487 0.14044812 -0.11478327 -0.09307740 0.07437006 | |
| Z 0.05548526 -0.06752389 0.18592946 -0.06635527 -0.06924155 | |
| 7 CARBON X -0.01251615 -0.01890227 0.01293710 0.02636057 -0.07693136 | |
| Y 0.04330532 -0.06765878 0.02201635 0.06239428 -0.04378996 | |
| Z 0.02960647 -0.03934535 -0.07795844 0.10183899 -0.07003796 | |
| 8 HYDROGEN X -0.06021692 -0.04743358 0.03370114 0.05650347 -0.10712376 | |
| Y 0.05274366 -0.03116555 -0.00303357 0.08192573 -0.00959874 | |
| Z 0.08379131 0.03518947 -0.12608728 0.08775295 -0.00222302 | |
| 9 OXYGEN X 0.00908352 0.03311736 0.02472917 -0.05965388 0.05638000 | |
| Y -0.02767968 -0.00328696 -0.01115368 -0.02586001 0.01489837 | |
| Z -0.01459545 0.03822200 0.03096358 -0.08015369 0.05638758 | |
| 10 CARBON X -0.01096117 -0.01509243 -0.01135754 0.08046363 -0.04516083 | |
| Y 0.05003367 0.05846905 0.02743126 0.01173301 0.01662396 | |
| Z 0.01907226 -0.01989033 -0.00333206 0.02505853 0.00268959 | |
| 11 CARBON X -0.04654424 -0.02418080 -0.00346151 -0.05843711 0.00860562 | |
| Y -0.01123158 -0.10087112 -0.04897874 -0.07007060 0.01025701 | |
| Z -0.07983610 0.04710854 0.03055833 0.00275062 -0.03230337 | |
| 12 HYDROGEN X -0.10383452 -0.16583429 -0.06289676 -0.07874751 0.06294541 | |
| Y -0.10160245 -0.29072415 -0.12393593 -0.08625086 0.08001358 | |
| Z -0.36605715 0.04971731 0.14817766 0.22818814 -0.06244219 | |
| 13 OXYGEN X 0.00427934 0.03034883 0.01562245 0.01697697 0.00291177 | |
| Y 0.00088249 0.08875879 0.04290737 0.05138915 -0.01039772 | |
| Z 0.01734320 -0.03616856 -0.02066085 -0.01669790 0.00901294 | |
| 14 CARBON X 0.05974982 -0.03425539 -0.04616982 0.01544573 0.00625023 | |
| Y -0.06516982 0.02327310 -0.00762964 -0.07232813 -0.11360753 | |
| Z 0.04973223 -0.00936108 0.00306907 -0.01682872 0.03913612 | |
| 15 HYDROGEN X 0.37476643 0.25104760 -0.11839056 -0.03562968 -0.00269887 | |
| Y -0.10833067 0.07804623 -0.01709357 0.00262881 -0.07812008 | |
| Z 0.06947747 0.03656740 -0.00498462 -0.00518528 0.04080000 | |
| 16 OXYGEN X -0.04313486 -0.02998004 0.05672515 0.05114243 0.06864294 | |
| Y 0.01123309 -0.01450012 0.00059337 0.06173826 0.10629836 | |
| Z -0.00927622 -0.00407767 0.01677915 0.00060852 -0.01211656 | |
| 17 CARBON X 0.04084617 0.05118392 -0.05133049 -0.07400865 -0.09506450 | |
| Y 0.00548366 -0.01082495 0.04613639 -0.01834150 -0.03726138 | |
| Z -0.02159574 0.03565941 -0.07056896 0.00862223 0.01657968 | |
| 18 HYDROGEN X -0.03898145 -0.08837481 -0.01624683 -0.03529080 -0.01202474 | |
| Y -0.01140378 -0.00615444 -0.00543231 -0.03144968 0.01820756 | |
| Z -0.09294031 -0.14454971 -0.05788909 -0.07697670 0.01959902 | |
| 19 HYDROGEN X -0.19451228 0.08607040 0.05818926 0.03276473 -0.03344363 | |
| Y 0.00558718 -0.10019483 -0.05001830 -0.05560122 -0.00084005 | |
| Z 0.19764300 0.08988285 0.03876191 0.13264736 0.01957206 | |
| 20 HYDROGEN X 0.01224448 -0.16387077 -0.10188364 -0.04115926 0.01404484 | |
| Y 0.01439588 -0.14805719 -0.10296744 -0.02198382 0.00206285 | |
| Z -0.00517278 0.08740616 0.06062719 0.03125320 0.00390693 | |
| 21 HYDROGEN X 0.26695763 -0.05674314 0.03875009 -0.01691762 -0.05224254 | |
| Y -0.01590248 -0.04910282 0.15220318 -0.03464003 -0.06073903 | |
| Z -0.03174920 -0.08148407 0.20982949 -0.02563071 -0.04390570 | |
| 22 HYDROGEN X -0.01758184 0.10139015 -0.09822080 -0.03465191 -0.08510483 | |
| Y -0.04860909 0.12424920 -0.22289017 0.00566476 0.06157499 | |
| Z -0.00130379 0.01412828 -0.04670638 -0.00034331 0.02061884 | |
| TRANS. SAYVETZ X -0.00031295 0.00011959 0.00004724 0.00056263 0.00015033 | |
| Y -0.00023857 0.00071449 -0.00006664 -0.00004570 0.00049549 | |
| Z -0.00030039 0.00065104 0.00102539 0.00011236 -0.00030502 | |
| TOTAL 0.00049506 0.00097398 0.00102864 0.00057556 0.00060095 | |
| ROT. SAYVETZ X 0.00762506 0.00223725 -0.01015868 -0.01256402 0.00643097 | |
| Y 0.01064706 -0.00541124 -0.00066699 -0.01234190 0.00572558 | |
| Z 0.01113043 -0.00180124 0.00300192 -0.00602007 0.00685391 | |
| TOTAL 0.01718685 0.00612628 0.01061391 0.01861232 0.01100526 | |
| 41 42 43 44 45 | |
| FREQUENCY: 1243.12 1249.72 1262.42 1282.07 1300.40 | |
| SYMMETRY: A A A A A | |
| REDUCED MASS: 1.26066 1.30729 1.77437 1.54443 1.45928 | |
| IR INTENSITY: 0.78690 0.01529 0.04175 0.42291 0.11848 | |
| 1 OXYGEN X -0.00201383 -0.00567671 -0.00131806 0.00439146 0.00321974 | |
| Y -0.00204132 -0.00476882 -0.00078210 0.00313134 0.00185552 | |
| Z 0.00009278 -0.00215510 -0.00199989 0.00366052 0.00420439 | |
| 2 NITROGEN X -0.00037272 0.00065273 0.00108592 -0.00187092 -0.00338297 | |
| Y 0.00146720 0.00347249 0.00210351 -0.00324242 -0.00297899 | |
| Z -0.00187561 -0.00283301 -0.00169903 0.00207594 0.00038924 | |
| 3 OXYGEN X 0.00102907 0.00216836 0.00022193 -0.00097124 -0.00012897 | |
| Y 0.00220707 0.00258286 -0.00288513 0.00166259 0.00195567 | |
| Z -0.00507028 -0.00283932 0.01145585 -0.00906892 -0.00744149 | |
| 4 OXYGEN X 0.00803219 0.01426173 -0.00384199 -0.00459617 0.00402993 | |
| Y 0.00194149 0.00063925 -0.00961243 0.00495685 0.00065013 | |
| Z 0.01898337 0.02989102 -0.00889310 -0.00148245 0.01034814 | |
| 5 CARBON X -0.01876373 -0.01946658 0.01959562 -0.00666313 0.00558948 | |
| Y -0.06074582 -0.07110911 0.08980871 -0.05285842 -0.06002448 | |
| Z -0.02902335 -0.05548673 -0.00134536 0.01536391 -0.01456555 | |
| 6 HYDROGEN X 0.00840022 0.03030677 -0.00216017 -0.00505630 0.05029573 | |
| Y 0.29634544 0.36754637 -0.22115369 0.15489972 0.31149172 | |
| Z 0.01648068 -0.07402925 -0.05076969 0.10804462 -0.03661519 | |
| 7 CARBON X 0.02333319 0.01219494 -0.06139576 0.01136241 -0.06189847 | |
| Y 0.01737911 0.01000148 -0.02313319 0.02663470 0.01061677 | |
| Z -0.04015359 -0.01385318 -0.00560345 -0.04067970 -0.00023035 | |
| 8 HYDROGEN X -0.22267294 -0.08480114 0.03186227 -0.18522479 0.17140971 | |
| Y 0.08323564 0.04009546 -0.02087077 -0.02316899 -0.01852747 | |
| Z 0.26133632 0.11059749 -0.09663706 0.08583279 -0.26042851 | |
| 9 OXYGEN X -0.01415319 -0.00404723 0.01777730 0.00287391 0.02296551 | |
| Y -0.03817693 0.03263393 -0.02325802 -0.00491753 0.00237447 | |
| Z -0.01508958 0.00306479 -0.01107225 -0.00849498 0.01296861 | |
| 10 CARBON X 0.00320145 -0.00258631 -0.00643003 -0.01022585 0.01514589 | |
| Y 0.05258615 -0.04606411 0.02200836 -0.00650319 0.01589467 | |
| Z 0.01146972 -0.00245852 0.04509402 0.04755719 0.01792317 | |
| 11 CARBON X 0.01739492 -0.00404218 -0.02861390 -0.02968356 -0.03653205 | |
| Y -0.01533401 0.03820457 0.02676584 0.03840291 -0.08542331 | |
| Z 0.00516346 -0.00155264 -0.06543693 -0.09683530 -0.07967196 | |
| 12 HYDROGEN X 0.13136501 -0.16855202 -0.10036146 -0.08041863 0.23817870 | |
| Y 0.13426442 -0.17814564 -0.05598369 -0.00797680 0.30274399 | |
| Z -0.08458956 0.10497966 0.19378468 0.28515652 0.26616583 | |
| 13 OXYGEN X -0.01197343 0.01314472 0.00751577 0.01629294 -0.00171237 | |
| Y -0.00849113 0.00399599 -0.00769219 -0.00829740 0.00650487 | |
| Z 0.00718478 -0.01078053 -0.00182520 -0.00004829 0.01275358 | |
| 14 CARBON X -0.01274736 0.00041477 0.10008185 0.05959824 -0.00402370 | |
| Y 0.00690606 0.00882569 0.04869438 -0.00546360 0.02200814 | |
| Z 0.03429023 0.02177955 0.02136979 0.05403510 -0.01134589 | |
| 15 HYDROGEN X -0.10507659 -0.06216144 -0.29207220 -0.13989137 0.07073988 | |
| Y -0.09248890 -0.22113186 0.12469990 0.02019002 0.33839618 | |
| Z 0.00428183 -0.04113995 0.00635143 0.04252279 0.07936158 | |
| 16 OXYGEN X 0.00948222 0.01548910 -0.01569107 -0.03431917 -0.00283606 | |
| Y -0.01920716 -0.02568910 -0.03163463 0.01376570 -0.02796122 | |
| Z -0.00237813 0.00387038 0.02212923 -0.03138059 0.01993529 | |
| 17 CARBON X 0.00019951 -0.01116523 0.00152357 0.02023539 0.01316501 | |
| Y 0.04244128 0.05305858 -0.02541546 -0.00268135 0.02425781 | |
| Z 0.00542400 0.00117382 -0.01779586 0.03022672 0.00230431 | |
| 18 HYDROGEN X -0.43302745 0.30195842 -0.11238036 0.07457345 0.05443314 | |
| Y 0.07036456 -0.05299716 0.00723582 -0.02660226 -0.01073976 | |
| Z -0.03953025 0.03980667 0.00181289 0.03180661 -0.01138342 | |
| 19 HYDROGEN X 0.43647563 -0.20034684 0.24170683 0.10130837 -0.19175147 | |
| Y -0.19317353 0.11430727 -0.09750054 -0.02564730 0.02382135 | |
| Z -0.00687655 -0.04939671 0.01635749 -0.00170321 0.15681460 | |
| 20 HYDROGEN X 0.11240050 -0.15170134 -0.09748992 -0.13674470 0.09938520 | |
| Y 0.14845456 -0.20803836 -0.14211698 -0.20515098 0.14086948 | |
| Z -0.08274173 0.12403193 0.08489305 0.12876409 -0.08557603 | |
| 21 HYDROGEN X 0.16504224 0.35353535 0.26233681 -0.32883980 0.04522831 | |
| Y 0.03776672 0.02592355 -0.07906436 0.02705839 0.03499408 | |
| Z 0.01329198 -0.01682850 -0.10019502 0.04756664 0.02783011 | |
| 22 HYDROGEN X -0.08551427 -0.29485709 -0.31559054 0.45387818 -0.07995840 | |
| Y -0.00772764 -0.00043070 0.00756765 -0.00264010 0.01592085 | |
| Z 0.03816562 0.10700497 0.09455807 -0.12926662 0.04013286 | |
| TRANS. SAYVETZ X 0.00014368 -0.00019116 -0.00021394 -0.00022960 0.00000074 | |
| Y 0.00014940 0.00013439 -0.00016737 0.00000629 0.00026843 | |
| Z 0.00008542 -0.00031756 -0.00040979 -0.00030297 0.00012431 | |
| TOTAL 0.00022419 0.00039427 0.00049164 0.00038019 0.00029582 | |
| ROT. SAYVETZ X -0.00720512 0.01032117 -0.00594052 0.01464028 -0.00222649 | |
| Y 0.00705904 -0.00534329 0.00581283 0.00533065 -0.00754632 | |
| Z 0.00774584 -0.01070754 0.00065665 0.00367112 0.00648655 | |
| TOTAL 0.01271777 0.01580280 0.00833726 0.01600721 0.01019704 | |
| 46 47 48 49 50 | |
| FREQUENCY: 1309.36 1333.88 1345.44 1359.83 1372.61 | |
| SYMMETRY: A A A A A | |
| REDUCED MASS: 1.27636 1.58331 1.38100 1.32974 1.58925 | |
| IR INTENSITY: 0.10315 0.02444 2.21004 0.42926 1.66782 | |
| 1 OXYGEN X -0.00448188 -0.00683071 0.03533236 -0.02298516 -0.03871165 | |
| Y -0.00299406 -0.00466110 0.02366180 -0.01515114 -0.02589357 | |
| Z -0.00415440 -0.00633337 0.03200977 -0.02113255 -0.03383006 | |
| 2 NITROGEN X 0.00380996 0.00615040 -0.03233981 0.02404067 0.03968460 | |
| Y 0.00487047 0.00672750 -0.03513168 0.02473799 0.04313038 | |
| Z -0.00186203 -0.00251336 0.01264562 -0.00836908 -0.01778604 | |
| 3 OXYGEN X 0.00081187 0.00070360 -0.00375545 0.00163880 0.00314493 | |
| Y -0.00125533 -0.00240038 0.01101447 -0.00861306 -0.01407893 | |
| Z 0.00657184 0.01048245 -0.04685116 0.03335183 0.05447432 | |
| 4 OXYGEN X -0.00053636 -0.00041304 0.00790213 -0.01285290 -0.01822210 | |
| Y -0.00193707 -0.00190275 -0.00591219 0.00148336 0.00631788 | |
| Z 0.00152204 -0.00319446 0.01160969 -0.01703939 -0.01707954 | |
| 5 CARBON X -0.01099563 -0.01216078 0.00864441 0.00584853 0.03687469 | |
| Y 0.03228725 0.04819009 -0.01388871 0.00559339 -0.03247569 | |
| Z -0.00311073 -0.00092072 0.04013954 -0.00713542 -0.04093796 | |
| 6 HYDROGEN X -0.03018550 -0.04402082 0.10292330 -0.06265913 -0.05823114 | |
| Y -0.16983162 -0.22421030 0.06590654 -0.00630556 0.09197932 | |
| Z -0.01344379 0.00954852 -0.34027500 0.30063185 0.47567460 | |
| 7 CARBON X 0.06111806 0.07738230 -0.03190376 0.00394642 -0.02338756 | |
| Y 0.00109556 -0.01540511 -0.02993918 -0.03511306 -0.00183642 | |
| Z -0.06144300 -0.01397298 -0.00388708 -0.00702017 0.00231826 | |
| 8 HYDROGEN X -0.38207216 -0.17022318 0.28401601 0.12031495 0.11886960 | |
| Y -0.07895725 -0.05924261 0.39291912 0.27341386 0.14713562 | |
| Z 0.27275232 0.18370756 0.15998577 0.22607413 0.02679860 | |
| 9 OXYGEN X -0.01061138 -0.01232047 -0.02023253 -0.02203392 -0.00114825 | |
| Y 0.02528319 0.00292724 0.00734692 0.01598596 0.00134477 | |
| Z 0.00946166 0.00200305 -0.02143928 -0.03043545 0.00848560 | |
| 10 CARBON X -0.00352752 0.00794578 -0.02514029 -0.05151254 0.03497764 | |
| Y -0.00057020 -0.02207160 -0.00205160 0.01897376 -0.02084240 | |
| Z -0.00259948 0.00676745 0.01641605 0.04783009 -0.03616563 | |
| 11 CARBON X -0.01915613 0.00753095 0.01497426 -0.00326825 0.00362652 | |
| Y -0.06177778 0.03587580 0.04950745 -0.04141968 0.06061106 | |
| Z 0.02026905 -0.07839518 0.01794592 -0.01329897 0.02770631 | |
| 12 HYDROGEN X 0.04921175 0.12364388 0.00939687 0.13404502 -0.11547242 | |
| Y 0.02312632 0.21527084 0.03349542 0.13962832 -0.10361949 | |
| Z -0.10641625 0.29139014 -0.14202964 -0.05154738 -0.07152802 | |
| 13 OXYGEN X -0.00535787 0.01770563 0.01411506 0.00651951 0.00575377 | |
| Y 0.01690482 -0.01546941 -0.01242782 0.00359472 -0.00556291 | |
| Z 0.00273926 0.00149667 -0.00567039 0.00166203 -0.00525505 | |
| 14 CARBON X 0.03270358 -0.11605448 -0.01710913 -0.00758113 0.00852782 | |
| Y -0.03354098 -0.00711666 -0.04693090 0.00358839 -0.06822843 | |
| Z 0.00189956 0.01417649 -0.03105630 0.01394737 -0.03385874 | |
| 15 HYDROGEN X -0.28109194 0.44150111 0.07062921 0.04819715 -0.05029056 | |
| Y 0.41603850 0.10985161 0.36751979 -0.05647768 0.39726895 | |
| Z 0.09329009 0.10129955 0.08055253 0.00702341 0.07812020 | |
| 16 OXYGEN X -0.00781628 0.01938206 -0.00358849 0.00170342 -0.01176404 | |
| Y -0.02161978 -0.01047428 -0.01007110 0.01900974 -0.00572281 | |
| Z 0.01358954 0.00926397 0.01273988 0.00404047 0.01246986 | |
| 17 CARBON X -0.02262658 -0.00778355 -0.02656734 0.05963844 0.01186353 | |
| Y 0.01726193 0.00374323 0.01727779 -0.02799937 0.01444325 | |
| Z 0.00958025 -0.01016105 -0.00225771 -0.02346778 0.01151111 | |
| 18 HYDROGEN X 0.28723069 -0.12843348 0.09062549 0.41614886 -0.25704147 | |
| Y -0.07922610 0.04489253 -0.03811444 -0.15417660 0.10373984 | |
| Z -0.08907554 0.10692481 -0.03315430 -0.17910261 0.13353684 | |
| 19 HYDROGEN X -0.13948393 -0.02385287 0.20184919 0.20633663 -0.09261333 | |
| Y 0.05245201 0.00910144 -0.03799218 -0.03642748 0.01336614 | |
| Z 0.02613050 -0.00243108 -0.09924558 -0.07196669 0.01586866 | |
| 20 HYDROGEN X 0.09347798 -0.11163945 -0.10083567 -0.00218781 -0.05890854 | |
| Y 0.14831044 -0.18298931 -0.16228393 -0.00743512 -0.08764245 | |
| Z -0.09241828 0.11579454 0.09533554 0.00619446 0.04796927 | |
| 21 HYDROGEN X 0.22341356 0.13632718 0.09890935 -0.22715948 0.05405689 | |
| Y -0.03099706 -0.01122859 0.00901987 0.04716758 0.02923485 | |
| Z -0.06981065 -0.02475969 -0.00119472 0.11013737 0.04263195 | |
| 22 HYDROGEN X 0.12394482 -0.08462969 0.13739705 -0.28980345 0.01264746 | |
| Y -0.03761987 -0.00189097 -0.04903611 0.10793139 0.07694487 | |
| Z -0.04508565 0.01801460 -0.06057602 0.10892965 0.01877943 | |
| TRANS. SAYVETZ X -0.00017696 -0.00025482 0.00005244 -0.00050037 0.00016956 | |
| Y 0.00050529 0.00003559 -0.00054524 0.00048263 0.00034500 | |
| Z 0.00033576 -0.00009883 -0.00011855 0.00031541 -0.00017486 | |
| TOTAL 0.00063195 0.00027563 0.00056044 0.00076341 0.00042232 | |
| ROT. SAYVETZ X 0.00905506 0.00388821 0.00519341 0.01506282 -0.00560281 | |
| Y 0.00354065 -0.01086210 0.00130550 0.01285858 -0.00544233 | |
| Z -0.00051782 -0.00762506 -0.00041753 0.00249117 -0.00195724 | |
| TOTAL 0.00973645 0.01382913 0.00537124 0.01996090 0.00805241 | |
| 51 52 53 54 55 | |
| FREQUENCY: 1395.66 1410.55 1425.29 1446.30 1498.59 | |
| SYMMETRY: A A A A A | |
| REDUCED MASS: 1.58176 1.47664 2.67029 1.42507 1.10024 | |
| IR INTENSITY: 0.47029 0.02762 3.33013 0.81466 0.10150 | |
| 1 OXYGEN X 0.03101562 0.00077957 0.07396688 -0.01025256 -0.00263113 | |
| Y 0.02151158 0.00078136 0.05255348 -0.00737322 -0.00170765 | |
| Z 0.02509870 0.00006578 0.05765466 -0.00782135 -0.00170045 | |
| 2 NITROGEN X -0.03151397 0.00127617 -0.08001156 0.01162305 0.00424633 | |
| Y -0.03488012 0.00185654 -0.08735966 0.01286302 0.00235337 | |
| Z 0.01461700 -0.00218448 0.03835480 -0.00574352 -0.00100073 | |
| 3 OXYGEN X -0.00236043 -0.00029738 -0.00358377 0.00029271 -0.00017627 | |
| Y 0.00984010 -0.00270085 0.02351486 -0.00352592 -0.00025602 | |
| Z -0.03877841 0.00761003 -0.08869482 0.01254968 0.00097007 | |
| 4 OXYGEN X 0.00290957 -0.01575074 -0.01632519 0.00106994 0.00161719 | |
| Y -0.00413207 -0.00191413 -0.00083212 -0.00053949 -0.00040399 | |
| Z 0.00100230 -0.01029966 0.00526350 -0.00154131 0.00295314 | |
| 5 CARBON X -0.02389500 0.05243332 0.02458523 -0.00252003 -0.00437609 | |
| Y 0.01560540 0.01834263 0.00976287 0.00195267 0.00277194 | |
| Z 0.02946864 -0.01594029 -0.08976703 0.01408216 0.00569213 | |
| 6 HYDROGEN X -0.00249545 -0.00659072 -0.11318200 0.01229912 0.00650367 | |
| Y -0.00619572 -0.10326204 -0.05340481 -0.01136593 -0.01829543 | |
| Z -0.09436216 0.22716118 0.49479443 -0.05725133 -0.06870542 | |
| 7 CARBON X 0.01464745 -0.03002997 0.00542827 0.00222388 -0.00001631 | |
| Y -0.04989840 -0.07638216 0.00953088 -0.00812148 0.00067789 | |
| Z -0.05539957 -0.01717545 0.02403667 -0.00757180 -0.00002746 | |
| 8 HYDROGEN X 0.00670310 0.23161044 -0.05461520 0.00967620 -0.00553282 | |
| Y 0.26937881 0.33313453 -0.11210865 0.03375058 -0.01435504 | |
| Z 0.30301862 0.19077267 -0.05186771 0.03260826 -0.01341089 | |
| 9 OXYGEN X -0.01798112 -0.00950689 0.00447698 0.00157088 0.00178647 | |
| Y 0.02129194 0.02073482 -0.00339600 0.00078152 -0.00094327 | |
| Z 0.01485665 -0.00148386 -0.00087210 0.00875742 0.00134933 | |
| 10 CARBON X 0.06970066 0.02077956 -0.00443966 0.03480050 0.00517472 | |
| Y -0.02780575 -0.00470678 0.00258144 -0.00290626 -0.00106831 | |
| Z -0.04323845 -0.00515857 0.00499742 -0.03584675 0.00923794 | |
| 11 CARBON X -0.01412968 0.00227836 -0.01353881 -0.10625906 -0.00439338 | |
| Y -0.00788268 -0.03668037 0.00069482 -0.02732377 -0.00436800 | |
| Z -0.01452244 -0.02744859 0.01490951 0.06168907 0.00027255 | |
| 12 HYDROGEN X -0.07532527 0.02052596 0.04530786 0.25830735 0.00975388 | |
| Y -0.08320301 -0.00605511 0.07952946 0.47832880 0.01595823 | |
| Z 0.13499107 0.15198036 -0.07440047 -0.26627506 0.00392550 | |
| 13 OXYGEN X -0.00960116 -0.01312433 0.00987119 0.05103634 0.00066569 | |
| Y 0.00663803 0.00416644 -0.00129832 -0.00112998 -0.00002720 | |
| Z 0.00419881 0.00651459 -0.00434047 -0.02341950 -0.00079850 | |
| 14 CARBON X 0.03185274 0.00233112 -0.00182966 0.03684955 0.00546514 | |
| Y -0.00139983 0.07214384 -0.00797027 0.03345070 0.01600877 | |
| Z 0.02042715 0.02656554 -0.00748868 0.00844183 0.00269879 | |
| 15 HYDROGEN X -0.12278272 0.02193495 0.00341610 -0.14324918 -0.01104001 | |
| Y -0.00086626 -0.28834936 0.02225022 -0.14300870 -0.04183503 | |
| Z 0.00932062 -0.06396896 0.00098714 -0.04964678 -0.01669605 | |
| 16 OXYGEN X -0.00724770 0.00141666 -0.00054716 -0.00294530 -0.00430740 | |
| Y 0.01875693 -0.01903494 -0.00089679 -0.00044228 -0.00764884 | |
| Z 0.00462484 -0.01695076 0.00128265 -0.00511114 -0.00483158 | |
| 17 CARBON X 0.06210217 -0.07240008 0.00407222 -0.00284032 -0.03424894 | |
| Y -0.03343575 0.02805218 -0.00089593 0.00048067 -0.06646935 | |
| Z -0.03359329 0.03841319 0.01973411 0.00241816 -0.03654796 | |
| 18 HYDROGEN X -0.22168017 -0.00159250 0.00716056 -0.13838787 -0.04894722 | |
| Y 0.11157322 0.01200101 -0.03304190 0.02848429 -0.03673152 | |
| Z 0.16262344 0.02619673 -0.06207280 -0.01674988 -0.06741362 | |
| 19 HYDROGEN X -0.28879372 -0.10150193 0.01109562 -0.15497282 -0.02028281 | |
| Y 0.04282510 0.01215162 0.03807425 0.06262969 0.06731337 | |
| Z 0.12852849 0.06179596 -0.04892937 0.01397911 -0.05320714 | |
| 20 HYDROGEN X 0.06177093 0.07638850 -0.04299543 -0.20823298 -0.00167101 | |
| Y 0.10384639 0.12139436 -0.07127085 -0.33816579 -0.00388697 | |
| Z -0.06936581 -0.07813059 0.04834467 0.22091532 0.00515392 | |
| 21 HYDROGEN X -0.27354548 0.27206995 0.06262168 -0.02536100 0.28043484 | |
| Y 0.04758423 -0.06213156 -0.01416380 -0.01498120 0.16055779 | |
| Z 0.11332179 -0.12754603 -0.01020676 -0.03617868 0.57416840 | |
| 22 HYDROGEN X -0.26432809 0.34221581 -0.05396586 0.03106846 0.16600492 | |
| Y 0.07449195 -0.08601182 0.08858600 -0.05060189 0.63758298 | |
| Z 0.08737340 -0.11814765 0.04177449 -0.01270956 -0.09487481 | |
| TRANS. SAYVETZ X 0.00010677 0.00078521 0.00010663 0.00029640 0.00017132 | |
| Y -0.00029263 0.00008858 -0.00087537 0.00032713 0.00015894 | |
| Z -0.00010507 0.00007978 0.00006653 0.00018134 0.00002556 | |
| TOTAL 0.00032874 0.00079420 0.00088435 0.00047723 0.00023508 | |
| ROT. SAYVETZ X -0.00175487 -0.00487348 0.00319903 -0.00288447 -0.00543077 | |
| Y -0.01170426 -0.00013615 -0.00244608 0.00274772 0.00375112 | |
| Z 0.00446336 0.00124158 0.00054051 0.01087853 0.00285525 | |
| TOTAL 0.01264875 0.00503099 0.00406316 0.01158501 0.00719143 | |
| 56 57 58 59 60 | |
| FREQUENCY: 1503.86 1801.60 3019.55 3076.21 3076.79 | |
| SYMMETRY: A A A A A | |
| REDUCED MASS: 1.09869 14.43093 1.07185 1.06765 1.08604 | |
| IR INTENSITY: 0.20293 9.90441 1.02617 0.24043 0.83242 | |
| 1 OXYGEN X -0.00397711 -0.05297154 0.00006933 -0.00002027 0.00002619 | |
| Y -0.00296927 -0.03215372 0.00009285 -0.00004264 0.00003028 | |
| Z -0.00291347 -0.05836110 0.00007188 -0.00004636 -0.00000171 | |
| 2 NITROGEN X 0.00484708 0.08693092 -0.00032461 -0.00006210 -0.00004421 | |
| Y 0.00554340 0.02020158 -0.00021923 0.00005049 -0.00010230 | |
| Z -0.00187967 0.20320424 0.00013514 0.00006853 0.00010810 | |
| 3 OXYGEN X -0.00002860 -0.01820813 0.00004433 0.00001010 -0.00000335 | |
| Y -0.00127484 0.01504891 0.00003612 -0.00000318 0.00002076 | |
| Z 0.00410207 -0.10577149 -0.00008526 -0.00004080 -0.00005384 | |
| 4 OXYGEN X 0.00021140 -0.00894737 0.00019048 -0.00021278 0.00010977 | |
| Y -0.00027516 -0.00436771 0.00011389 0.00003513 0.00003748 | |
| Z -0.00041381 -0.01380517 0.00045890 -0.00001463 -0.00005873 | |
| 5 CARBON X 0.00037752 0.00623168 0.00302245 -0.00045665 0.00017806 | |
| Y -0.00114721 0.00668663 0.00110661 0.00011167 -0.00017444 | |
| Z 0.00653124 0.00146822 0.00067311 0.00018023 0.00004789 | |
| 6 HYDROGEN X 0.00836958 0.01262218 -0.03984573 0.00624508 -0.00523117 | |
| Y 0.01113232 0.00703870 -0.00099803 -0.00085786 -0.00005108 | |
| Z -0.01750150 0.00036922 -0.01242705 0.00103051 -0.00182880 | |
| 7 CARBON X -0.00463917 -0.00176951 0.00066983 0.00184713 0.00361388 | |
| Y -0.00828346 -0.00023322 -0.00058270 -0.00338075 -0.00528372 | |
| Z -0.01082789 -0.00120641 0.00046887 0.00185496 0.00563455 | |
| 8 HYDROGEN X 0.01063195 0.00268652 -0.00667437 -0.02682701 -0.04822828 | |
| Y 0.02887203 0.00451514 0.00722590 0.03297175 0.05918834 | |
| Z 0.01475234 -0.00091547 -0.00796645 -0.03026394 -0.05803659 | |
| 9 OXYGEN X 0.00603449 -0.00072188 0.00005780 0.00120559 -0.00044725 | |
| Y 0.00041923 -0.00043599 -0.00006116 0.00003222 0.00028475 | |
| Z 0.01141682 -0.00045394 -0.00001038 0.00054998 0.00016671 | |
| 10 CARBON X 0.03037995 0.00075810 -0.00008928 0.00533651 -0.00224301 | |
| Y -0.01319649 -0.00065901 -0.00033461 -0.04023153 0.01136770 | |
| Z 0.07362757 -0.00010843 0.00022431 0.05336002 -0.01653228 | |
| 11 CARBON X 0.00715623 0.00017413 0.00015175 -0.00387243 0.00079673 | |
| Y -0.00104352 0.00037218 -0.00008583 0.00315511 0.00155644 | |
| Z -0.01103870 0.00014121 0.00007861 -0.00169815 0.00033223 | |
| 12 HYDROGEN X -0.02563328 -0.00007394 -0.00090758 0.05126234 0.00712553 | |
| Y -0.04972245 0.00006653 0.00129092 -0.03786596 -0.00601216 | |
| Z 0.05913860 0.00041291 0.00013193 0.00704254 -0.00153717 | |
| 13 OXYGEN X -0.00357719 -0.00017026 -0.00008228 0.00021162 -0.00009657 | |
| Y 0.00185080 -0.00020893 -0.00007210 0.00008620 -0.00046338 | |
| Z 0.00073120 -0.00007382 -0.00000864 -0.00022784 0.00047632 | |
| 14 CARBON X -0.00084224 -0.00016461 -0.00016145 0.00203729 0.00701074 | |
| Y -0.00646972 0.00086022 0.00071820 0.00477232 0.01697894 | |
| Z -0.00009161 0.00005038 0.00186473 -0.02296001 -0.07564424 | |
| 15 HYDROGEN X 0.00029824 -0.00194968 0.00047842 -0.02577306 -0.08403482 | |
| Y 0.02075106 0.00028347 -0.00083750 -0.06932891 -0.22916069 | |
| Z 0.00719652 -0.00060131 -0.01951219 0.26603917 0.87387911 | |
| 16 OXYGEN X -0.00002656 -0.00119387 -0.00193615 -0.00007148 0.00002274 | |
| Y 0.00300258 -0.00140129 -0.00079661 0.00054967 0.00159011 | |
| Z 0.00049356 0.00033440 0.00033904 -0.00004048 0.00057460 | |
| 17 CARBON X 0.00655819 0.00053687 -0.02568990 -0.00007107 -0.00127054 | |
| Y 0.00919951 0.00017151 -0.01591387 0.00012613 0.00001326 | |
| Z 0.00271791 0.00011187 -0.06706821 -0.00018774 -0.00142954 | |
| 18 HYDROGEN X -0.34101656 -0.00167644 0.00058828 0.07551022 -0.02264667 | |
| Y -0.28095341 0.00218022 0.00462023 0.74019267 -0.22359317 | |
| Z -0.49164915 0.00450404 -0.00205463 -0.40133841 0.12195807 | |
| 19 HYDROGEN X -0.11557349 -0.00036683 0.00006356 -0.15527964 0.05336334 | |
| Y 0.49828979 -0.00089300 -0.00043845 -0.25504378 0.08783674 | |
| Z -0.42213863 0.00250760 0.00004004 -0.21115750 0.07307031 | |
| 20 HYDROGEN X 0.02430358 0.00103217 0.00044487 -0.00059544 -0.00098514 | |
| Y 0.03462101 0.00109365 -0.00007430 0.00178808 -0.00052440 | |
| Z -0.00621968 0.00001903 -0.00007540 -0.00047339 -0.00129472 | |
| 21 HYDROGEN X -0.04690186 0.01590682 0.01334036 -0.00008144 0.00066724 | |
| Y -0.01642924 -0.00285350 0.19298435 -0.00121823 -0.00310182 | |
| Z -0.06881535 -0.01012120 -0.09175342 0.00106336 0.00151326 | |
| 22 HYDROGEN X -0.02426693 -0.00205634 0.32657983 0.00118254 0.01029439 | |
| Y -0.08598720 -0.00354903 -0.00998710 0.00045460 0.00189009 | |
| Z 0.01297523 0.00077607 0.87899160 0.00047991 0.01616438 | |
| TRANS. SAYVETZ X 0.00017153 -0.00216193 0.00016879 0.00000021 -0.00017953 | |
| Y 0.00021411 0.00102764 0.00013762 0.00016661 0.00007640 | |
| Z -0.00010538 -0.00129891 0.00024078 -0.00002567 -0.00003517 | |
| TOTAL 0.00029390 0.00272344 0.00032466 0.00016858 0.00019826 | |
| ROT. SAYVETZ X -0.01374296 -0.00002222 -0.00144677 0.00080268 -0.00023480 | |
| Y 0.00765679 0.00618382 0.00030299 0.00026207 0.00206735 | |
| Z 0.02034856 -0.00020919 0.00051564 -0.00168910 0.00181788 | |
| TOTAL 0.02572080 0.00618740 0.00156551 0.00188839 0.00276293 | |
| 61 62 63 64 65 | |
| FREQUENCY: 3127.01 3151.99 3154.52 3171.53 3171.89 | |
| SYMMETRY: A A A A A | |
| REDUCED MASS: 1.08949 1.09029 1.08924 1.09790 1.10540 | |
| IR INTENSITY: 0.34974 0.22541 0.18479 0.22757 0.19282 | |
| 1 OXYGEN X 0.00006924 0.00000425 0.00045242 -0.00003963 -0.00002501 | |
| Y -0.00003407 -0.00001335 -0.00002571 0.00014777 -0.00007441 | |
| Z 0.00020297 0.00003160 0.00075682 0.00031998 -0.00006934 | |
| 2 NITROGEN X -0.00029195 -0.00002088 -0.00129060 -0.00022753 0.00010118 | |
| Y -0.00023391 -0.00001915 -0.00119491 -0.00016475 0.00019933 | |
| Z -0.00031913 -0.00005308 -0.00074085 -0.00049078 -0.00010391 | |
| 3 OXYGEN X 0.00004492 0.00000297 0.00015535 0.00008536 -0.00001364 | |
| Y 0.00004061 0.00000207 0.00024317 -0.00000709 -0.00003830 | |
| Z 0.00006815 0.00001855 0.00013834 0.00010796 0.00008399 | |
| 4 OXYGEN X 0.00018857 0.00003412 0.00054211 0.00004038 -0.00013267 | |
| Y 0.00045413 0.00001115 0.00043164 0.00006502 -0.00002837 | |
| Z -0.00052175 -0.00003548 -0.00066744 -0.00029086 0.00015303 | |
| 5 CARBON X -0.01726372 -0.00319291 -0.07816824 -0.00277797 0.00286606 | |
| Y 0.00236765 0.00038002 0.00844479 0.00098348 -0.00040842 | |
| Z -0.00371303 -0.00071242 -0.01559721 0.00065811 0.00032583 | |
| 6 HYDROGEN X 0.20384124 0.03762520 0.90244534 0.02845533 -0.03169967 | |
| Y -0.02387911 -0.00405164 -0.09137141 -0.00417452 0.00311790 | |
| Z 0.04482588 0.00818209 0.19824279 0.00483550 -0.00654003 | |
| 7 CARBON X 0.04360689 0.00210953 -0.00865914 -0.00032889 0.00240961 | |
| Y -0.05043467 -0.00121393 0.01214951 0.00107512 -0.00216219 | |
| Z 0.04420228 0.00153035 -0.00958963 0.00000996 0.00218912 | |
| 8 HYDROGEN X -0.49933292 -0.01623306 0.10955348 0.00496572 -0.01972521 | |
| Y 0.57546856 0.01753458 -0.13219294 -0.00592100 0.02281666 | |
| Z -0.52240365 -0.01598338 0.11724717 0.00505488 -0.01997583 | |
| 9 OXYGEN X 0.00038968 0.00061116 0.00003463 0.00008737 0.00021325 | |
| Y 0.00098046 -0.00031610 -0.00009857 0.00009320 0.00048402 | |
| Z 0.00048959 -0.00021206 -0.00004535 -0.00006469 -0.00000604 | |
| 10 CARBON X -0.00012439 0.00034833 -0.00101268 -0.00755209 -0.03279749 | |
| Y 0.00311397 0.00337891 -0.00256944 -0.01738884 -0.07540033 | |
| Z -0.00066487 -0.00427003 -0.00095939 -0.00678993 -0.02944977 | |
| 11 CARBON X 0.00248288 -0.06745425 0.00224062 -0.00047587 -0.00183940 | |
| Y -0.00230689 0.04757955 -0.00150984 0.00013939 -0.00011961 | |
| Z 0.00021820 -0.00128612 0.00005668 0.00021679 0.00079639 | |
| 12 HYDROGEN X -0.03365008 0.76842746 -0.02438658 0.00390115 0.01220200 | |
| Y 0.02484122 -0.55864808 0.01782177 -0.00269914 -0.00761574 | |
| Z -0.00174250 0.02394142 -0.00071952 -0.00020888 -0.00075134 | |
| 13 OXYGEN X -0.00006893 0.00158671 -0.00007994 0.00002758 0.00026912 | |
| Y 0.00008524 -0.00038143 -0.00000914 0.00007830 0.00048580 | |
| Z -0.00010287 -0.00046038 0.00005011 -0.00002111 -0.00006247 | |
| 14 CARBON X -0.00198327 0.00027834 0.00079291 0.00062159 -0.00027148 | |
| Y -0.00143717 0.00032290 0.00080671 0.00094201 -0.00045671 | |
| Z 0.00835164 0.00336674 -0.00239391 -0.00029445 0.00223302 | |
| 15 HYDROGEN X 0.01329587 0.00262754 -0.00287169 -0.00003251 0.00227985 | |
| Y 0.02370703 0.00678532 -0.00663115 -0.00086685 0.00440058 | |
| Z -0.09834077 -0.02859074 0.02444510 0.00504740 -0.01819294 | |
| 16 OXYGEN X -0.00011612 -0.00007584 0.00052857 -0.00003537 -0.00005580 | |
| Y 0.00005001 -0.00032353 -0.00019419 0.00012819 -0.00004549 | |
| Z -0.00010439 -0.00012329 0.00001648 -0.00034291 -0.00004446 | |
| 17 CARBON X 0.00042663 -0.00006926 -0.00084355 0.00047535 0.00010891 | |
| Y -0.00088505 -0.00010225 0.00086381 -0.07249811 0.01672898 | |
| Z 0.00095853 -0.00021165 -0.00535322 0.04229489 -0.00938581 | |
| 18 HYDROGEN X -0.00186720 -0.00736639 0.00142113 0.00704803 0.03175459 | |
| Y -0.02618325 -0.05081307 0.01060607 0.06989720 0.30473072 | |
| Z 0.01374479 0.03232288 -0.00589775 -0.04038298 -0.17553304 | |
| 19 HYDROGEN X -0.00768271 0.00304537 0.01285467 0.08142676 0.35248359 | |
| Y -0.01277117 0.00599179 0.02084947 0.13505420 0.58468312 | |
| Z -0.01133730 0.00504344 0.01853037 0.11709901 0.50796642 | |
| 20 HYDROGEN X 0.00093407 -0.01370591 0.00051076 -0.00000507 -0.00093376 | |
| Y -0.00013641 0.00160269 -0.00017379 0.00010841 0.00085994 | |
| Z 0.00149564 0.00413080 -0.00064631 -0.00076107 -0.00334016 | |
| 21 HYDROGEN X 0.00072692 -0.00046011 -0.00225428 0.05653919 -0.01306730 | |
| Y 0.00736337 -0.00158746 -0.02742054 0.84108394 -0.19306701 | |
| Z -0.00404269 0.00051943 0.01090088 -0.33568135 0.07709055 | |
| 22 HYDROGEN X -0.00339992 0.00131063 0.01474950 -0.06211895 0.01281836 | |
| Y 0.00005206 0.00024064 0.00309341 -0.00533276 0.00108486 | |
| Z -0.00600431 0.00265355 0.04728692 -0.17334255 0.03628056 | |
| TRANS. SAYVETZ X 0.00007273 -0.00011474 0.00018995 0.00012987 0.00003480 | |
| Y -0.00013664 0.00003368 0.00002139 0.00000024 0.00015287 | |
| Z -0.00010209 0.00023783 0.00016087 -0.00000637 0.00003577 | |
| TOTAL 0.00018542 0.00026620 0.00024984 0.00013003 0.00016081 | |
| ROT. SAYVETZ X 0.00049699 0.00160253 0.00048547 0.00142131 0.00075481 | |
| Y -0.00075617 -0.00006009 -0.00110781 -0.00085707 0.00024109 | |
| Z 0.00056023 0.00006366 -0.00103248 -0.00129275 -0.00021398 | |
| TOTAL 0.00106426 0.00160492 0.00159027 0.00210378 0.00082076 | |
| 66 | |
| FREQUENCY: 3842.20 | |
| SYMMETRY: A | |
| REDUCED MASS: 1.06623 | |
| IR INTENSITY: 0.99794 | |
| 1 OXYGEN X -0.00001014 | |
| Y -0.00000683 | |
| Z -0.00000450 | |
| 2 NITROGEN X 0.00002783 | |
| Y 0.00002269 | |
| Z -0.00000640 | |
| 3 OXYGEN X -0.00000553 | |
| Y -0.00000522 | |
| Z 0.00000382 | |
| 4 OXYGEN X -0.00001934 | |
| Y -0.00000236 | |
| Z 0.00001440 | |
| 5 CARBON X 0.00000532 | |
| Y 0.00003620 | |
| Z 0.00002743 | |
| 6 HYDROGEN X -0.00023065 | |
| Y 0.00000449 | |
| Z 0.00000038 | |
| 7 CARBON X 0.00003746 | |
| Y -0.00018119 | |
| Z -0.00022982 | |
| 8 HYDROGEN X -0.00049964 | |
| Y -0.00025547 | |
| Z 0.00000144 | |
| 9 OXYGEN X 0.00005210 | |
| Y 0.00020557 | |
| Z 0.00002074 | |
| 10 CARBON X 0.00019032 | |
| Y -0.00053839 | |
| Z 0.00024645 | |
| 11 CARBON X -0.00209771 | |
| Y 0.00047988 | |
| Z 0.00049137 | |
| 12 HYDROGEN X 0.00952942 | |
| Y -0.00612788 | |
| Z 0.00085546 | |
| 13 OXYGEN X -0.04260149 | |
| Y 0.04148653 | |
| Z 0.01071999 | |
| 14 CARBON X 0.00001497 | |
| Y -0.00005828 | |
| Z 0.00007938 | |
| 15 HYDROGEN X 0.00020957 | |
| Y 0.00021418 | |
| Z 0.00059906 | |
| 16 OXYGEN X -0.00015520 | |
| Y -0.00010453 | |
| Z 0.00000160 | |
| 17 CARBON X 0.00011047 | |
| Y -0.00000340 | |
| Z -0.00001410 | |
| 18 HYDROGEN X -0.00172919 | |
| Y 0.00071662 | |
| Z 0.00056138 | |
| 19 HYDROGEN X 0.00067820 | |
| Y 0.00021720 | |
| Z -0.00105907 | |
| 20 HYDROGEN X 0.69107632 | |
| Y -0.65161069 | |
| Z -0.17863062 | |
| 21 HYDROGEN X -0.00029592 | |
| Y -0.00022621 | |
| Z 0.00013697 | |
| 22 HYDROGEN X -0.00022377 | |
| Y 0.00004185 | |
| Z -0.00023988 | |
| TRANS. SAYVETZ X -0.00011633 | |
| Y -0.00007257 | |
| Z -0.00000508 | |
| TOTAL 0.00013720 | |
| ROT. SAYVETZ X -0.00005947 | |
| Y 0.00018846 | |
| Z -0.00080244 | |
| TOTAL 0.00082642 | |
| REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J.CHEM.PHYS., 7, 383-389(1939). |
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