NIST 07021516493D 1 1.00000 -8138.93011 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 22 0 0 0 0 0 0 0 0999 V2000 0.5406 1.0631 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 1.7460 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2748 1.7484 -1.5346 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4472 2.3098 0.6567 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6818 3.0423 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3803 4.4843 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 2.4456 0.7439 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3043 0.1983 -1.4944 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.9208 -0.2747 1.4122 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6294 5.3876 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6389 4.9361 -1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2113 6.8473 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2116 2.9885 1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2491 2.5095 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8818 4.4903 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6668 4.8909 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1245 5.3328 0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 5.6135 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0232 3.9275 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1794 4.9361 -2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 7.5108 -0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5251 7.1969 0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7037 6.9594 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 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 > R115836 > B3LYP/6-31G* > 2.8450 debye > -8138.93010566 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 19.9857 0.0374 28.7343 0.1146 33.0217 0.0320 60.1727 1.4109 97.4957 0.1832 117.6076 0.3481 128.3454 0.5199 151.8039 0.1799 166.7353 0.1084 178.3077 0.4966 215.5153 0.2051 227.8044 0.0649 248.7339 0.0839 260.2290 0.4146 290.8190 6.7187 324.8579 1.0979 381.1284 7.7248 389.9413 4.0296 446.1537 1.9088 488.6149 11.0245 582.8839 103.6685 725.5240 39.8855 741.2984 78.2174 792.1932 16.8948 798.3568 4.7397 834.4680 2.5484 904.1542 10.8283 939.9305 1.5003 959.4861 5.8758 975.6408 0.2449 1002.5788 46.7095 1017.6258 49.1654 1061.6978 11.3146 1158.1914 8.7336 1201.6420 10.0624 1209.2918 5.3148 1251.1607 444.4083 1288.5080 58.6859 1319.9162 14.8897 1349.1354 9.9140 1382.5223 3.2816 1394.9084 13.2070 1432.1068 6.3910 1439.2634 1.1174 1452.8728 3.6309 1511.4310 1.4555 1519.1405 2.8804 1523.0444 1.3897 1529.2249 3.0130 1535.5902 4.3958 1540.6751 12.6658 1834.5343 144.4519 3007.8905 20.9992 3039.5753 22.0688 3043.6436 22.3455 3049.2090 12.7203 3087.2509 6.9177 3100.9067 16.1274 3104.6100 10.9871 3111.1781 50.8237 3113.4472 41.5225 3115.7705 58.8536 3162.1155 11.7702 > 0.55762 GHz 0.18910 GHz 0.18823 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$