NIST 06301517103D 1 1.00000 -421.03684 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 16 15 0 0 0 0 0 0 0 0999 V2000 3.4462 1.6697 1.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7191 1.0483 1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1759 1.0599 1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9540 1.8495 1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8694 1.4825 1.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 0.2814 0.2346 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0872 1.1574 1.2508 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9732 2.9759 1.9738 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4185 1.5918 2.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4348 2.7492 1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8557 0.0179 1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6482 0.9770 0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8060 2.5740 1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0269 1.1042 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8121 1.0798 2.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8274 1.7533 1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 7 16 1 0 0 0 0 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2015-06-30 > 123-76-2 > B3LYP/6-31G* > 1.5235 debye > -421.036842369 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 15.2554 6.2169 61.1357 0.0797 77.1490 0.3605 104.5112 0.4195 135.9189 8.4733 256.3337 0.1543 329.2907 0.6925 466.6473 4.0502 488.4507 23.5873 527.6959 37.7785 587.8945 20.4591 633.8663 20.1209 681.8794 91.4380 768.4780 17.8392 829.4001 2.0289 901.2069 1.4354 941.5973 10.3983 975.4547 8.1218 1090.2637 6.7130 1092.8573 19.4900 1167.6018 265.2802 1192.1653 3.8420 1204.3440 8.7228 1293.4973 69.9455 1320.7386 0.2235 1379.7873 79.1264 1413.1345 57.2343 1439.5878 23.6586 1485.8046 1.6779 1490.1823 27.6464 1496.2014 19.4923 1504.7336 10.3270 1813.1876 160.8947 1842.6254 214.3972 3046.2661 1.1778 3053.4683 11.3891 3074.7591 8.2221 3077.4395 6.1947 3108.3050 7.5285 3113.7696 10.2736 3167.0602 9.8183 3685.5743 45.2686 > 5.25354 GHz 0.90965 GHz 0.79937 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$