NIST 08031215063D 1 1.00000 -3119.27565 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 39 38 0 0 0 0 0 0 0 0999 V2000 -0.0831 -0.2248 -0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6300 0.7792 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3958 2.2818 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7193 3.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5104 4.5853 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 5.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6141 6.9010 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9247 7.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 14.4565 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9240 13.8351 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1327 12.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8186 11.5364 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0272 10.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7168 9.2187 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1591 0.4381 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1592 0.4380 -0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7998 2.5538 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7996 2.5539 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 2.7795 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3149 2.7795 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 4.8680 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9123 4.8681 0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4197 5.0964 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4198 5.0963 -0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0159 7.1851 -0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0157 7.1852 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5228 7.4145 0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5230 7.4144 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0713 15.4160 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3395 14.1312 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3397 14.1311 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7337 12.0609 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7335 12.0610 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2198 11.8186 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2199 11.8186 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6258 9.7333 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6256 9.7333 0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1185 9.5028 -0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1183 9.5029 0.8784 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 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 14 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 2 15 1 0 2 16 1 0 3 17 1 0 3 18 1 0 4 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 6 23 1 0 6 24 1 0 7 25 1 0 7 26 1 0 8 27 1 0 8 28 1 0 9 29 1 0 10 30 1 0 10 31 1 0 11 32 1 0 11 33 1 0 12 34 1 0 12 35 1 0 13 36 1 0 13 37 1 0 14 38 1 0 14 39 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 > 3344-77-2 > B3LYP/6-31G* > 2.4314 debye > -3119.27565181 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 18.7392 0.0826 24.8011 0.3419 42.3752 2.0325 51.0608 3.3536 64.9892 0.3197 78.7687 0.4410 85.2176 0.6255 116.0291 2.9369 116.0497 1.0834 122.2347 0.3802 136.0533 0.6872 148.8108 0.6517 155.6206 0.4263 172.6243 0.7777 176.2934 0.1092 204.8278 0.2534 250.9662 4.8278 286.2400 121.1309 304.0150 1.1209 366.3381 0.1820 406.7992 1.8786 464.0708 10.9209 497.3305 0.7576 524.6520 4.9449 647.0616 32.1893 739.0369 5.1896 740.4304 0.0847 745.3198 3.4788 754.0880 0.1952 772.1647 0.3991 802.2319 0.3735 845.3180 0.0011 897.5822 0.7737 954.3612 0.0090 984.9362 0.8724 990.3277 4.7575 1009.3085 0.7585 1013.4455 8.3138 1022.9039 5.9053 1046.5502 1.2705 1056.0006 9.8530 1056.2835 0.0216 1069.3567 11.5885 1071.5539 32.4279 1074.1479 0.0494 1076.4167 10.0565 1091.0743 32.4664 1091.0865 0.8408 1125.6044 0.0150 1204.8714 1.5040 1219.8834 25.9646 1231.1453 0.5102 1236.8122 0.5113 1256.6742 0.0049 1262.3561 42.4958 1284.5887 0.1788 1289.7012 1.4207 1310.5618 0.3991 1316.4175 39.0355 1328.7282 0.1936 1336.0295 0.8692 1339.1699 0.0119 1344.3001 0.7592 1347.2192 0.0310 1348.9871 0.0886 1356.4603 0.0290 1357.4421 0.0002 1372.7760 15.2264 1398.2034 0.9834 1415.7567 2.0097 1425.4334 0.3008 1428.6133 0.0165 1430.3110 0.1060 1481.9379 11.9926 1512.0081 0.2794 1513.5869 0.0178 1514.1930 0.1912 1516.7664 0.0359 1517.6083 0.3051 1519.7471 0.2302 1523.8114 0.6153 1529.6518 0.0055 1535.9404 1.3907 1541.4820 0.0737 1545.3916 5.4465 1559.5383 3.3723 2974.6992 54.5176 2998.6914 59.9042 3010.8362 0.6200 3011.9642 0.4522 3013.9743 3.6761 3014.7273 1.9445 3017.4407 0.0854 3020.0034 3.5423 3025.3773 11.3470 3029.6546 193.8624 3031.6390 0.1645 3033.5724 1.0434 3036.9226 0.3376 3041.9463 1.7573 3043.4914 57.9709 3049.5651 0.0137 3054.8194 23.6202 3059.9826 3.1120 3069.9000 0.8613 3077.4179 146.5850 3088.0821 122.9069 3096.7437 49.8234 3113.0785 17.1818 3177.2538 11.1486 3752.8013 9.7950 > 5.64780 GHz 0.05449 GHz 0.05419 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$