Benzene, 1,4-dibromo-2-methyl- NIST 06201314163D 1 1.00000 -5413.77704 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 6.3179 1.8476 -0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8821 0.6083 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9369 2.0154 -0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0718 0.9618 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2181 3.7269 -1.1711 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6139 -0.2791 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9963 -0.4429 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6862 -2.1682 0.4025 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.3779 0.4373 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9697 2.6857 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9976 1.1013 -0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9623 -1.1168 0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8862 1.3728 -0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7083 0.1192 0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7106 -0.3352 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 3 5 1 0 7 8 1 0 1 2 1 0 2 7 2 0 7 6 1 0 6 4 2 0 4 3 1 0 1 3 2 0 1 10 1 0 4 11 1 0 6 12 1 0 9 13 1 0 9 14 1 0 9 15 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 > 615-59-8 > Benzene, 1,4-dibromo-2-methyl- Toluene, 2,5-dibromo- 1,4-Dibromo-2-methylbenzene 1,4-Dibromotoluene > B3LYP/6-31G* > 0.5568 debye > -5413.77704427 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 75.9739 0.2540 145.9436 0.4031 165.8907 0.3767 196.4864 1.0662 212.5849 0.0104 229.4379 0.7456 291.5646 0.5481 387.1594 9.5253 455.3231 3.8978 463.6032 5.0455 553.0554 3.1251 558.4247 2.2664 694.4924 0.2677 733.0219 0.3291 840.0385 23.3427 859.1810 19.9845 911.8306 7.4200 980.5602 0.0024 1027.7466 1.1063 1037.8373 112.4696 1078.6429 3.5760 1113.0112 24.8381 1167.8229 2.5711 1236.3398 4.0613 1305.1237 1.3487 1329.6755 0.9597 1424.8391 11.7998 1446.7696 0.9488 1502.5101 33.3630 1511.6305 8.5240 1523.7004 45.2955 1609.7422 3.0598 1636.9945 6.2065 3055.0891 13.4213 3110.6846 9.3240 3139.1188 15.8346 3219.9595 2.3370 3222.7281 0.2848 3236.3747 1.5839 > 2.73493 GHz 0.27796 GHz 0.25271 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$