NIST 07081515273D 1 1.00000 -1149.61659 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 11 10 0 0 0 0 0 0 0 0999 V2000 0.9338 0.0664 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2706 1.1789 -0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 2.4846 -0.6295 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2012 -1.2100 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6392 -2.2261 -0.5094 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3829 -1.5751 1.5418 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1225 -1.0674 0.0549 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4407 0.0445 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9350 1.2914 -0.2141 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9358 -0.4973 1.0365 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9092 -0.6863 -1.1222 F 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 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. > 2015-07-08 > 7445-60-5 > B3LYP/6-31G* > 2.0165 debye > -1149.61659314 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 27.1207 0.0012 40.2592 0.0077 96.6138 0.0154 127.8263 0.2044 141.3432 0.6088 296.2234 0.2507 310.6613 0.6543 327.5130 0.0061 389.9687 6.4645 393.2609 0.0673 478.2330 0.0584 485.8514 1.9484 535.8748 3.1430 542.0750 0.0062 564.8426 0.4623 690.3880 0.6519 707.7704 33.9968 748.5838 22.4074 986.0796 110.5336 1043.4733 285.5534 1176.1446 0.4799 1182.6933 2.3703 1224.2230 530.9758 1247.7309 0.7172 1307.4445 459.5803 1308.8097 549.2289 1857.0020 523.5329 > 1.03786 GHz 0.88634 GHz 0.57507 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$