NIST 07191209333D 1 1.00000 -5494.76595 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 26 0 0 0 0 0 0 0 0999 V2000 37.8370 33.2210 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4606 33.8929 -0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2390 32.7721 0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2446 33.1112 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 38.4239 31.2551 1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1440 30.4079 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1649 30.5057 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1167 31.5962 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4055 32.2301 -0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4645 32.4014 -0.9164 Br 0 0 0 0 0 0 0 0 0 0 0 0 35.0239 31.8804 -2.8001 Br 0 0 0 0 0 0 0 0 0 0 0 0 38.5728 33.9429 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 37.8854 32.3740 -1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 36.4928 34.8305 -0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 36.2847 34.1758 -1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 39.1844 33.2584 1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 37.5016 33.1350 1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 34.6301 33.6898 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 39.0046 31.0768 2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 39.0436 30.8770 0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 37.4495 29.3592 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 36.6092 30.6611 2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 36.7095 30.6060 -0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 35.6073 29.5628 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 34.4498 31.3903 0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 1 1 0 2 4 1 0 5 3 1 0 8 4 1 0 4 9 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 9 10 1 0 9 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 6 22 1 0 7 23 1 0 7 24 1 0 8 25 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. > 2012-07-19 > 1196-95-8 > B3LYP/6-31G* > 2.6042 debye > -5494.76594856 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 48.2190 0.0954 99.2196 0.0189 121.7735 0.4871 153.8644 0.4128 165.6915 0.0974 190.1412 0.3347 226.7257 0.7503 235.5778 0.0069 295.6245 0.1868 315.1866 5.0111 335.6988 0.9015 394.2179 1.0944 431.6667 3.8720 482.9370 1.8598 528.9978 2.6803 627.5649 0.5125 693.1522 42.0276 721.5553 21.3752 755.7717 5.7379 788.0336 5.0097 822.5645 5.9900 875.7459 3.9925 897.3282 1.9579 922.7677 2.9155 961.5023 5.3475 1010.1235 0.8203 1027.7744 9.9265 1048.7422 2.8662 1061.4964 0.2669 1084.4358 4.9865 1108.4331 6.9564 1120.6275 2.8118 1131.8251 12.4818 1170.5205 1.6057 1201.2188 7.9302 1227.1738 1.2428 1262.6436 0.2646 1288.2229 3.8333 1301.8788 3.1095 1311.5760 2.2622 1326.3525 1.7608 1363.4661 0.1815 1382.4258 3.5883 1402.0132 1.7665 1405.2707 5.4689 1411.3465 5.2131 1411.9320 4.1851 1418.2793 4.9251 1444.9441 1.4838 1513.6005 4.0729 1515.1796 1.8475 1519.3601 1.6995 1520.0882 9.0526 1525.7728 3.6600 1547.1021 9.7703 3020.6812 20.2286 3025.0191 19.5830 3031.1952 14.6007 3042.4068 5.7771 3043.1292 26.6757 3052.3170 25.5132 3061.9918 62.6120 3068.4873 46.7961 3072.8180 57.3078 3079.7808 28.0764 3096.0464 50.1133 3120.4391 13.1884 3140.9062 8.8600 3158.3067 7.0954 > 0.87211 GHz 0.36486 GHz 0.32117 GHz > Gaussian 09, Revision C.01 > Daniel Du $$$$