Benzene, 2-bromo-1-methyl-4-nitro- NIST 07301310173D 1 1.00000 -3047.17304 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 17 17 0 0 0 0 0 0 0 0999 V2000 6.6872 4.0101 -1.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2014 2.9535 -0.9574 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4104 2.7711 -0.8213 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3025 1.8267 -0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8574 0.6187 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9285 1.9956 -0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9974 -0.4374 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0974 0.9167 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7631 -2.0933 0.5975 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6018 -0.3235 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6754 -1.4710 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9300 0.5197 -0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5349 2.9505 -1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0226 1.0329 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8958 -2.3322 -0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7943 -1.8124 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6323 -1.1819 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 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 2 0 0 0 5 12 1 0 0 0 6 13 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 8 6 1 0 0 0 8 14 1 0 0 0 10 8 2 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 16 1 0 0 0 11 17 1 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 > 7745-93-9 > Benzene, 2-bromo-1-methyl-4-nitro- > B3LYP/6-31G* > 4.5747 debye > -3047.17303910 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 55.8004 0.1027 109.7084 0.5406 151.4553 1.4390 157.1500 0.7046 164.8937 0.0576 236.5916 0.3115 296.4331 2.1604 302.3562 4.9174 364.3052 1.3406 426.2367 0.3366 453.4766 2.4711 540.1413 0.0022 550.3172 1.0664 644.9858 4.2184 694.4341 29.5243 717.8724 0.1845 752.6001 25.0493 804.6093 24.4957 852.3924 10.2148 894.9787 23.0450 945.1415 10.0266 985.9115 1.3425 1027.9582 6.4936 1054.4421 20.9144 1075.6751 4.4271 1137.9425 72.7163 1169.2111 3.5369 1238.9400 0.6284 1298.2105 8.1014 1355.4096 3.2702 1397.5832 342.3424 1427.7993 13.6947 1445.3289 3.0880 1510.4974 9.3463 1512.8659 14.7494 1520.4765 17.4243 1611.5865 143.0739 1643.1673 20.8116 1665.4221 72.9169 3055.7410 8.3041 3111.2094 6.8342 3143.4788 15.6801 3201.8455 9.8009 3256.1975 1.8735 3263.5323 6.8480 > 1.49035 GHz 0.45763 GHz 0.35088 GHz > Gaussian 09, Revision D.01 > Jennifer Skerritt $$$$