Benzene, 1-ethenyl-3-nitro- NIST 06201314153D 1 1.00000 -514.14981 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 6.2718 1.8594 -0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7862 0.6083 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9040 2.1040 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2098 2.9634 -0.9218 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9147 -0.4587 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5297 -0.2155 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4871 -1.7712 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0347 1.0439 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8210 -2.8951 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7326 4.0605 -1.2101 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4143 2.7240 -0.8426 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8609 0.4764 -0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5475 3.0932 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8299 -1.0221 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5760 -1.7986 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9622 1.2043 -0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3533 -3.8100 0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7362 -2.9556 0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 4 10 2 0 4 11 2 0 5 7 1 0 7 9 2 0 1 2 1 0 2 5 2 0 5 6 1 0 6 8 2 0 8 3 1 0 1 3 2 0 2 12 1 0 3 13 1 0 6 14 1 0 7 15 1 0 8 16 1 0 9 17 1 0 9 18 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. > 2013-06-20 > 586-39-0 > Benzene, 1-ethenyl-3-nitro- Styrene, m-nitro- 1-Ethenyl-3-nitrobenzene 1-Nitro-3-vinylbenzene > B3LYP/6-31G* > 4.6916 debye > -514.149811431 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 32.3014 0.2355 57.7083 0.0077 165.4762 0.7258 171.2700 1.7149 213.7733 1.6231 289.5090 0.2106 370.7591 1.0494 436.6678 0.3622 441.0113 0.1865 471.9856 5.2594 549.7395 1.2849 579.3117 4.8698 647.5374 0.9677 687.1874 7.7014 719.6197 22.4427 765.8389 14.7592 806.0602 32.4382 826.5159 14.7126 918.2993 12.2060 933.4669 8.3199 936.0259 38.5260 952.4680 1.8760 991.6366 0.0626 1017.3420 0.0536 1035.8704 16.0172 1053.9350 3.1387 1124.2202 3.6377 1127.9689 42.0847 1206.6413 0.8078 1241.7297 0.3580 1327.1061 1.7261 1355.5195 6.5629 1375.9944 16.0302 1399.7605 305.1552 1460.9679 5.0269 1491.3075 1.1976 1533.1620 7.9941 1624.3370 87.7754 1635.8858 96.5670 1679.3352 30.4335 1715.6644 5.3674 3162.3195 12.7341 3175.7331 2.9582 3201.9447 6.4148 3217.6683 11.5839 3240.4105 1.6994 3253.7815 11.8788 3256.7219 2.4954 > 2.49456 GHz 0.69228 GHz 0.54190 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$