Benzene, 1-bromo-2-iodo- NIST 06201314163D 1 1.00000 -2814.15830 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 12 12 0 0 0 0 0 0 0 0999 V2000 6.3278 1.8565 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8703 0.6109 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9473 2.0302 -0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1004 0.9588 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6366 -0.2844 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0220 -0.4625 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7530 -2.4116 0.4675 I 0 0 0 0 0 0 0 0 0 0 0 0 8.7693 0.4662 -0.2956 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.9983 2.6804 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5388 3.0023 -0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0222 1.0842 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9799 -1.1188 0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 6 7 1 0 1 2 1 0 2 6 2 0 6 5 1 0 5 4 2 0 4 3 1 0 1 3 2 0 1 9 1 0 3 10 1 0 4 11 1 0 5 12 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 > 583-55-1 > Benzene, 1-bromo-2-iodo- 1-Bromo-2-iodobenzene 1-Iodo-2-bromobenzene 2-Bromo-1-iodobenzene > B3LYP/GENECP > 2.5127 debye > -2814.15830075 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 111.9981 0.0745 112.2705 0.0805 207.1092 1.9008 221.9586 0.6200 337.8221 1.3595 353.0538 2.1501 445.6821 5.4482 507.8066 0.0143 646.2284 12.5554 694.0070 25.8277 716.0172 0.0812 768.3546 48.5752 878.5584 0.0803 961.2277 1.5497 998.3459 0.0111 1003.7257 57.6530 1059.4160 10.6183 1118.8799 19.1767 1150.3788 2.7734 1198.5540 0.0658 1292.3984 5.9630 1323.4461 0.0434 1467.6820 21.3143 1494.2758 44.0794 1620.1532 7.3009 1624.5762 10.7949 3197.9596 1.9222 3211.7475 9.9917 3225.0099 6.1226 3229.7802 6.0167 > 0.98080 GHz 0.64011 GHz 0.38732 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$