Benzene, 1,2,3-trichloro-4-methyl- NIST 07301310173D 1 1.00000 -1650.34348 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 15 15 0 0 0 0 0 0 0 0999 V2000 6.3146 1.8440 -0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8806 0.6086 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9376 2.0299 -0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0034 -0.4520 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3775 0.4353 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6078 -0.2902 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6803 -2.0122 0.3610 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0829 0.9673 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5466 -1.6219 0.2528 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3580 1.2383 -0.5109 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9715 2.6801 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 2.9952 -0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8797 1.3740 -0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7116 0.1204 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7140 -0.3329 -0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 11 1 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 3 12 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 5 13 1 0 0 0 5 14 1 0 0 0 5 15 1 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 8 3 1 0 0 0 8 10 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 > 7359-72-0 > Benzene, 1,2,3-trichloro-4-methyl- > B3LYP/6-31G* > 3.1369 debye > -1650.34348000 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 83.4147 0.1532 117.4692 0.0880 164.5800 0.2332 211.5065 0.0154 224.1077 0.0396 246.9297 1.2395 278.2796 0.9283 312.7989 0.4116 347.5072 0.3089 406.3654 4.0662 500.7160 4.5137 509.5716 5.2567 520.4989 0.0054 567.2550 2.3465 675.4030 12.5555 712.4892 0.0216 778.7656 48.7473 821.8900 23.0588 891.7472 27.9067 951.6073 0.0947 1039.0801 12.5374 1074.1990 3.1361 1088.4674 7.6822 1183.8101 16.4315 1198.9973 31.1019 1270.9119 13.7448 1309.9773 1.5694 1402.5902 40.8495 1447.1351 0.3807 1481.6312 74.4616 1509.7694 7.4118 1520.1757 15.4356 1602.7450 0.4112 1631.4531 9.3791 3056.9310 16.3594 3113.4311 9.7663 3139.7860 14.3443 3201.3239 8.3388 3231.3887 1.9651 > 1.23121 GHz 0.69611 GHz 0.44591 GHz > Gaussian 09, Revision D.01 > Jennifer Skerritt $$$$