NIST 06161419293D 1 1.00000 -603.12741 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 12 12 0 0 0 0 0 0 0 0999 V2000 -4.9301 -0.7290 -1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9476 -0.2018 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6549 -0.1233 -1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3419 1.0803 0.5201 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.3969 -0.5877 -0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7252 0.8678 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1270 2.0704 0.6099 I 0 0 0 0 0 0 0 0 0 0 0 0 -5.0829 -1.5372 -1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7413 -0.4154 -1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5654 -1.4022 -1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7213 -0.9337 0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0470 0.2479 -0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 6 7 1 0 6 3 2 0 3 1 1 0 1 2 2 0 2 4 1 0 6 4 1 0 1 8 1 0 3 9 1 0 5 10 1 0 5 11 1 0 5 12 1 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. > 2014-06-16 > 16494-36-3 > B3LYP/GENECP > 2.0678 debye > -603.127405482 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 105.0842 1.1097 111.6097 0.7504 158.9368 0.5608 252.1720 0.5305 259.1438 0.0002 322.3927 0.1411 474.0580 15.6622 561.6377 0.0127 575.2980 3.4502 661.5369 5.3676 733.9462 1.1902 804.7805 33.1815 886.4779 0.0776 923.1346 34.7886 1006.2262 9.4178 1072.4822 1.2943 1082.1636 6.8283 1176.4292 12.8711 1252.6055 5.7286 1356.4034 0.5670 1444.5275 1.4474 1498.1347 28.9946 1507.3804 7.9043 1523.4564 1.6801 1614.1504 5.2405 3045.9991 35.5362 3098.8770 15.2274 3128.3567 11.4903 3213.3059 8.7661 3243.3022 2.2283 > 4.93894 GHz 0.54706 GHz 0.49402 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$