NIST 08031215033D 1 1.00000 -994.13863 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 19 18 0 0 0 0 0 0 0 0999 V2000 69.0522 10.0020 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 67.7449 9.2018 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 68.0107 7.6923 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 68.6942 11.8039 -0.0001 S 0 0 0 0 0 0 0 0 0 0 0 0 66.4226 6.7687 -0.0002 S 0 0 0 0 0 0 0 0 0 0 0 0 70.4016 12.4515 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 67.0663 5.0598 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 69.6492 9.7587 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 69.6495 9.7586 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 67.1509 9.4695 -0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 67.1506 9.4696 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 68.5878 7.4055 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 68.5881 7.4054 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 70.3296 13.5424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 70.9474 12.1353 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 70.9477 12.1352 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 66.2006 4.3921 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 67.6648 4.8591 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 67.6645 4.8592 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 4 1 0 2 3 1 0 3 5 1 0 4 6 1 0 5 7 1 0 1 8 1 0 1 9 1 0 2 10 1 0 2 11 1 0 3 12 1 0 3 13 1 0 6 14 1 0 6 15 1 0 6 16 1 0 7 17 1 0 7 18 1 0 7 19 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. > 2012-08-03 > 24949-35-7 > B3LYP/6-31G* > 3.2761 debye > -994.138630208 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 32.7878 0.0010 47.3520 0.0111 82.3673 0.0175 109.7244 1.1808 117.1288 0.2352 177.7591 1.8356 180.7007 0.9780 184.6190 0.0085 214.9057 0.1250 318.6397 0.2840 396.8269 3.1997 700.5012 0.8724 716.7875 3.2154 729.7965 1.5292 762.6860 4.3206 803.7288 0.5570 848.3380 0.0004 974.0222 4.4092 984.2251 4.6344 989.9928 0.0319 997.9060 3.0760 1038.5560 5.5671 1052.4362 0.0189 1073.2611 9.9291 1124.7137 0.0022 1248.0536 20.9242 1288.4706 0.5114 1315.6953 15.6359 1340.7595 0.0003 1383.8106 27.2781 1391.9836 4.9194 1405.4954 3.1970 1499.8033 7.8573 1500.1716 8.9463 1510.9470 23.8937 1512.5557 0.1017 1516.1221 3.7956 1519.5514 0.5563 1534.3712 1.0880 3040.4368 2.5380 3044.0712 38.0994 3054.4454 32.4899 3054.6446 35.2239 3062.5829 27.0291 3080.9947 10.2239 3086.2552 0.0003 3113.6531 51.9993 3130.9105 3.6985 3131.1172 21.6305 3152.6099 8.0839 3153.2350 8.2962 > 7.97304 GHz 0.48106 GHz 0.46027 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$