NIST 08061217063D 1 1.00000 -1066.94432 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 16 16 0 0 0 0 0 0 0 0999 V2000 -6.3689 -1.7059 -0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6588 -0.6028 0.5816 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9173 -0.7133 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9013 -1.2445 -1.7965 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7248 -1.3356 -2.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0206 -1.6369 0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0025 -1.1732 1.3083 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 -3.0783 1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4488 -1.5251 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1906 -2.7553 -0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4878 0.2874 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9137 -2.0995 -2.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0977 -0.3731 -2.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6112 -3.5814 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6454 -3.5930 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3659 -3.1188 1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 3 6 1 0 6 7 2 0 6 8 1 0 3 4 1 0 4 5 1 0 5 1 1 0 1 2 1 0 3 2 1 0 1 9 1 0 1 10 1 0 3 11 1 0 5 12 1 0 5 13 1 0 8 14 1 0 8 15 1 0 8 16 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. > 2012-08-06 > R78933 > B3LYP/6-31G* > 4.1457 debye > -1066.94431937 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 35.8856 3.1614 55.9474 1.9746 103.4261 0.0156 171.8808 0.0864 221.1736 5.3881 263.2229 2.5017 342.1106 1.1383 428.5224 0.7334 465.5521 0.5219 507.9142 15.5486 552.8397 0.4051 672.9811 2.6647 683.0988 1.8235 722.8450 6.1003 734.4905 4.8902 833.5720 3.1068 878.3844 8.5270 985.4540 1.8683 994.4236 1.4292 999.6876 4.6566 1057.7632 0.4138 1135.3345 3.6243 1179.9844 1.9858 1198.3306 0.2169 1221.6089 80.2820 1281.0267 26.0494 1296.3905 7.6367 1335.5396 11.2959 1407.5574 41.9404 1494.3315 7.7219 1501.7711 13.6121 1505.5534 6.0700 1513.5127 1.3216 1808.8330 171.5819 3067.0200 1.3490 3077.5682 9.9755 3082.7062 26.8858 3126.3700 0.5800 3130.7202 1.0028 3132.5797 3.5210 3142.3198 12.7367 3172.9312 9.5637 > 2.11319 GHz 1.18725 GHz 0.98093 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$