Benzoyl isothiocyanate, 3-nitro- NIST 07301310173D 1 1.00000 -1040.52609 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 18 0 0 0 0 0 0 0 0999 V2000 5.8679 5.1949 -1.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7446 4.0270 -1.2448 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8920 6.7113 -1.9548 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6120 2.9423 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9019 1.6779 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8174 3.0600 -0.9766 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6814 0.5550 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0382 -0.6346 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5030 1.5851 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8816 0.3767 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6474 -0.7469 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8525 -1.8232 0.3135 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2538 -2.8618 0.5886 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0744 -1.6997 0.2852 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7624 0.6161 -0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9090 2.4615 -0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7983 0.3093 -0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 -1.6983 0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 5 7 1 0 0 0 5 9 2 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 11 1 0 0 0 8 12 1 0 0 0 9 16 1 0 0 0 10 9 1 0 0 0 10 17 1 0 0 0 11 10 2 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 14 2 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. > 2013-07-30 > 78225-78-2 > Benzoyl isothiocyanate, 3-nitro- > B3LYP/6-31G* > 4.7430 debye > -1040.52608684 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 27.7006 0.0318 52.0268 0.5441 54.2884 0.2146 85.6341 0.0261 155.4303 2.6225 158.0733 1.7510 193.3765 0.2580 223.6198 1.0221 309.4254 5.1499 401.0982 2.1184 434.0347 0.0022 448.0388 9.7019 468.4927 0.4635 492.9091 2.9500 502.0923 3.3166 546.5267 6.7389 659.3712 48.6026 670.8661 0.2258 702.2149 127.9113 724.0958 68.0884 743.5292 80.4970 771.5629 0.7183 836.5093 7.8201 850.1149 32.3996 944.7855 126.8146 966.4762 0.6082 976.8061 6.4715 1008.2889 0.2625 1019.6295 2.1038 1105.5760 48.2642 1118.0450 12.9292 1148.1946 186.4180 1198.8659 9.3647 1276.9052 707.4829 1316.3471 54.2209 1379.9057 4.8971 1400.8796 278.0270 1477.9761 40.2246 1522.3715 3.8216 1629.7542 92.4318 1640.1312 19.5114 1680.6825 117.8900 1782.7442 218.8637 2046.7490 2126.2813 3213.4635 6.1365 3230.4304 2.3285 3254.8706 2.6306 3262.6981 10.1051 > 1.92554 GHz 0.24108 GHz 0.21426 GHz > Gaussian 09, Revision D.01 > Jennifer Skerritt $$$$