NIST 07031410043D 1 1.00000 -788.89018 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 27 0 0 0 0 0 0 0 0999 V2000 -2.0868 2.5736 -0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5321 1.5309 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7495 0.7402 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8281 3.3403 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8284 -0.5793 -0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3373 1.4783 -0.2703 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3758 4.3851 -1.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1501 -1.0093 -0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0738 -0.0093 -0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8817 5.1556 -1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3283 6.1961 -2.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9104 2.0652 -1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9074 3.2826 -1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7025 2.0383 1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7138 0.8196 0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0118 3.8361 0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0092 2.6269 -0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9598 -1.2305 -0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1901 3.8898 -2.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 5.0978 -1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3973 -2.0208 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1384 -0.0514 -0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6951 5.6516 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6996 4.4431 -0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2268 6.7290 -1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5567 5.7256 -3.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5439 6.9428 -2.2408 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 4 7 1 0 7 10 1 0 10 11 1 0 3 5 2 0 5 8 1 0 8 9 2 0 9 6 1 0 3 6 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 7 19 1 0 7 20 1 0 8 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 11 25 1 0 11 26 1 0 11 27 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. > 2014-07-03 > 18794-77-9 > B3LYP/6-31G* > 0.7599 debye > -788.890182447 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 28.2810 0.1053 52.9514 0.0309 58.8498 0.0149 74.7147 0.0226 130.6055 0.0110 140.1551 0.2248 149.1828 0.0073 234.6775 0.0901 248.5969 0.0003 273.6537 0.8991 304.7792 0.5671 411.6266 0.2286 438.1817 0.1288 513.8120 5.7349 574.8093 0.3772 622.2126 0.1851 674.4753 3.2923 702.6604 56.2482 739.2194 4.1579 748.4197 1.3310 751.8310 0.2920 803.3615 0.5684 835.7950 9.1019 859.8714 9.9380 897.2877 0.0927 904.4351 1.3769 907.4617 0.3966 1003.1504 0.1037 1012.7808 0.2839 1032.6191 0.3597 1057.8955 2.0873 1063.5966 2.7781 1076.8954 0.1447 1100.2454 3.2984 1123.1725 1.1571 1142.5488 3.4289 1188.9065 6.0352 1235.0015 0.6405 1259.4300 1.0258 1270.6735 11.5941 1300.1843 2.9774 1326.7588 1.1189 1335.4490 0.1991 1344.8732 0.1602 1350.7619 0.3744 1379.0869 4.8845 1403.3870 0.4026 1414.2020 0.6083 1425.7746 0.5972 1441.7331 1.1190 1507.2950 7.2046 1508.9746 2.9285 1515.5206 0.2108 1516.9233 0.5967 1525.6785 0.8670 1529.7396 5.8237 1536.1768 0.5174 1544.3869 4.0193 1605.4188 1.9596 3011.9369 1.1468 3016.0952 8.3003 3027.2160 29.1714 3027.6328 24.4692 3033.6832 1.4414 3038.5757 66.2419 3041.9051 49.1699 3045.5171 3.0831 3060.3183 9.3237 3068.5353 26.5580 3087.0330 75.7274 3106.4011 68.5996 3111.2570 45.1290 3207.9493 9.5874 3225.2858 10.3353 3269.8797 1.6942 > 3.18902 GHz 0.27586 GHz 0.26672 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$