NIST 08031215043D 1 1.00000 -5300.66911 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 14 13 0 0 0 0 0 0 0 0999 V2000 33.0659 38.9315 0.2108 Br 0 0 0 0 0 0 0 0 0 0 0 0 31.3526 37.9496 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1524 38.8924 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1884 39.8174 -1.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8467 38.0854 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0775 38.8295 -2.9912 Br 0 0 0 0 0 0 0 0 0 0 0 0 31.4590 37.3641 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 31.3019 37.2913 0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 30.2086 39.5635 0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 29.3396 40.5009 -1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 31.1236 40.3726 -1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 27.9818 38.7582 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 28.8188 37.4950 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 28.7389 37.4075 -0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 4 6 1 0 2 7 1 0 2 8 1 0 3 9 1 0 4 10 1 0 4 11 1 0 5 12 1 0 5 13 1 0 5 14 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. > 2012-08-03 > 28148-04-1 > B3LYP/6-31G* > 2.4503 debye > -5300.66910586 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 42.6494 0.6649 152.4716 0.6091 179.8297 2.3673 194.5575 5.0715 220.3811 0.2414 300.1372 2.0051 394.7172 0.5403 458.6409 4.6772 613.0116 14.5941 655.3376 33.6529 812.0604 8.7062 850.4561 9.4651 906.1649 1.4987 965.2239 11.5966 1039.9982 0.4311 1070.3438 0.2680 1142.8348 1.2359 1162.9157 1.6647 1244.6641 2.5163 1270.5761 52.3137 1293.6111 28.8818 1356.2211 13.2448 1385.5506 12.7806 1437.4750 6.5569 1500.5993 17.8018 1502.6204 3.4464 1525.8481 7.6113 1531.3438 4.9257 3026.8885 7.2812 3057.3373 19.8044 3121.7765 9.3496 3126.1040 19.7540 3128.9389 10.8140 3138.9129 15.2118 3193.2476 3.3191 3196.8820 2.3925 > 2.31605 GHz 0.60959 GHz 0.51839 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$