NIST 08011214483D 1 1.00000 -5378.09919 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 18 0 0 0 0 0 0 0 0999 V2000 -0.0359 1.0011 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9613 2.1708 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6845 -0.3540 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8966 2.0883 -1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6017 0.7377 -1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6607 -0.4586 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9627 0.5547 0.1663 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6414 -0.5690 -2.9204 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6534 1.0471 0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 1.0780 -0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4251 3.1268 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5645 2.1616 0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0309 -1.1808 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2796 -0.4931 0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6437 2.8877 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3147 2.2114 -2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2076 0.6645 -2.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2188 -1.3933 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 6 3 1 0 5 4 1 0 5 6 1 0 5 7 1 0 6 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 6 18 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. > 2012-08-01 > 19246-38-9 > B3LYP/6-31G* > 1.1376 debye > -5378.09918609 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 104.9078 1.7180 136.9775 0.8268 175.1772 0.0437 177.7463 3.1070 235.7701 0.6729 321.9885 2.7375 364.9826 0.0037 465.0669 0.2061 481.8211 0.9179 532.3736 64.0684 649.2332 4.4477 675.0641 12.2966 809.1678 1.3867 831.8773 6.5779 870.4636 6.9473 874.6928 0.3214 928.9331 9.1524 1018.4428 26.6815 1049.8030 0.1799 1050.4555 0.0935 1082.4587 0.3573 1151.4553 1.5928 1155.5817 0.1710 1161.4582 1.4327 1208.9220 52.5625 1229.4931 2.6911 1298.4865 3.6952 1314.9895 2.4154 1342.7902 0.0198 1366.6090 2.3176 1394.1214 2.7421 1405.6328 0.4280 1410.6541 1.7194 1411.8237 0.4938 1504.2344 0.1747 1507.0886 17.7311 1518.9746 6.0170 1530.4502 9.0718 3048.3656 9.7749 3049.8102 6.3838 3053.1063 19.5311 3054.3099 21.3514 3089.5472 34.6412 3098.7537 39.3803 3109.8647 1.2558 3110.7155 36.4007 3156.3250 2.4260 3163.5593 4.3497 > 1.55810 GHz 0.51873 GHz 0.45259 GHz > Gaussian 09, Revision C.01 > Daniel Du $$$$