NIST 07021514343D 1 1.00000 -2883.39090 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 21 20 0 0 1 0 0 0 0 0999 V2000 0.0482 0.5148 -0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 1.4014 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6946 2.7732 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5817 3.5098 1.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0979 1.4421 -1.1866 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2746 3.9532 -1.1264 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 4.7294 2.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3448 2.0795 -0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6358 0.3110 0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5075 1.0096 -1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4348 -0.4353 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7166 0.9296 0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2861 2.6134 0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8318 2.7794 2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5286 3.8043 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5784 5.1848 2.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6735 5.4839 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 4.4498 2.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9871 1.7733 -1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2492 3.1726 -1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8170 1.7689 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 1 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 1 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 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. > 2015-07-02 > R294701 > B3LYP/6-31G* > 2.6655 debye > -2883.39090117 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 60.7149 0.5807 95.5895 0.0947 118.0134 4.3155 167.0073 0.1888 175.0821 1.9168 210.7395 1.0482 225.6811 0.2862 249.8730 0.9093 266.4133 0.1845 303.0492 0.8566 361.0552 2.3941 392.4675 3.7943 501.9737 17.9254 530.1184 2.1668 662.4035 3.0610 808.2655 8.0557 828.6129 11.1577 899.0875 16.1255 962.7631 0.4328 1020.5806 4.8275 1051.2102 0.0676 1069.3358 8.3760 1097.2832 8.1639 1140.5524 45.7906 1154.4909 13.3529 1175.9646 28.7051 1187.7479 39.0944 1223.7473 13.7377 1252.5089 43.1063 1306.6634 0.1736 1325.8707 7.7617 1378.0114 13.6666 1382.3402 27.9354 1416.9548 4.6931 1434.3279 14.9129 1441.9927 3.7892 1496.5526 2.7520 1505.7793 1.6239 1515.3467 1.1247 1517.8002 3.3761 1526.2267 7.3880 1530.6260 4.7480 1537.0498 4.4490 1545.9293 7.9579 2943.5618 42.8740 3003.6822 51.2235 3025.1514 35.6268 3052.1150 25.5494 3063.3182 13.6819 3074.5439 37.6860 3095.2426 1.8662 3108.1398 7.5114 3123.3757 55.3010 3130.2007 30.7130 3135.8884 19.3933 3140.7082 22.8051 3149.2118 17.5589 > 1.44666 GHz 1.05308 GHz 0.87267 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$