NIST 07021518443D 1 1.00000 -3036.05460 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 25 0 0 0 0 0 0 0 0999 V2000 0.5971 0.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7985 1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0918 0.5990 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 1.2714 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3288 2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8002 3.1010 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0831 1.5191 0.0004 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1048 -0.6104 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0067 4.6215 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4875 5.0230 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6996 6.5401 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5636 -0.1538 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5638 -0.1541 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7681 2.0661 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7679 2.0663 -0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8223 3.1079 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8221 3.1082 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2794 2.6539 -0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2797 2.6536 0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5134 5.0614 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5131 5.0617 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9801 4.5831 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9804 4.5829 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7658 6.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2478 7.0046 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2476 7.0049 -0.8847 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 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 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 > R30189 > B3LYP/6-31G* > 3.8548 debye > -3036.05459949 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 17.9532 0.7316 40.6664 0.0718 44.6840 0.5490 75.4967 1.2540 87.7492 7.0269 108.7977 0.0927 113.0900 3.3272 119.1078 0.0383 175.4139 1.3261 203.0178 2.5719 226.8887 3.4838 243.2128 0.0004 265.0350 0.8060 375.1719 2.0588 437.7302 0.9555 534.1068 6.4271 552.7385 2.8809 593.2393 63.9757 688.9746 14.6731 743.5373 3.4893 775.5811 8.7079 783.3796 1.3346 859.8879 2.1088 872.1161 0.3051 912.7148 0.2408 987.6640 0.6747 997.7266 0.3663 1026.9043 0.9594 1068.9688 19.1377 1070.4830 2.6941 1073.4133 19.3206 1086.6372 13.5514 1148.1364 56.9147 1153.4245 1.9546 1197.5752 1.0018 1200.1260 296.5114 1251.2668 0.6285 1269.2279 156.6803 1287.0207 17.9740 1310.4588 0.0249 1322.8523 0.7854 1342.9662 0.2798 1353.1594 0.1627 1370.8730 0.2101 1388.9884 198.8893 1422.4616 3.9870 1440.8585 0.4728 1446.9382 10.6178 1489.0813 12.2503 1511.7735 1.7151 1516.1192 0.3208 1519.4471 0.5281 1528.8929 1.0487 1529.0949 6.3810 1538.8514 1.9829 1546.7962 4.7503 1833.0325 309.7251 3016.1629 7.2051 3031.4323 26.8109 3035.4826 19.4304 3041.9247 2.8746 3043.4516 35.2915 3053.3097 46.4864 3063.2779 10.5989 3065.8112 22.5320 3075.2164 0.3400 3098.7915 0.6596 3103.3372 29.6966 3108.5399 98.5897 3115.1010 40.0150 3148.1890 4.5264 3215.0912 1.2871 > 1.41351 GHz 0.18736 GHz 0.16663 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$