NIST 08061217043D 1 1.00000-15889.90644 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 23 0 0 0 0 0 0 0 0999 V2000 -0.7005 1.1751 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2490 0.0737 0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5902 -1.1619 0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6421 -1.3052 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1988 -0.2203 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5209 1.0053 -0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3915 2.4981 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3238 2.8530 -1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9645 4.0893 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6718 4.9966 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7451 4.6646 0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1121 3.4239 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9355 0.2955 1.4210 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.3592 -2.6234 1.5412 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.5521 -2.9652 0.0081 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -0.4077 -1.6381 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2207 2.4825 -1.7172 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.7308 1.6184 -2.4568 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.6828 4.3334 -1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1708 5.9614 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5149 5.3688 1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3901 3.1593 1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 9 2 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 22 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. > 2012-08-06 > B6010296 > B3LYP/6-31G* > 2.5396 debye > -15889.9064424 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 8.4674 0.0632 26.2427 0.0841 41.2842 0.0003 49.7980 0.0142 55.1562 0.4166 67.7732 0.0703 133.7041 0.0437 133.9836 0.0521 148.7138 0.3344 149.7358 0.0360 161.2043 0.0051 165.8627 0.1619 197.8065 0.1907 211.6187 0.0071 225.2226 0.0337 238.4605 0.0001 277.6131 0.1908 295.1866 0.3396 330.9414 3.7461 341.2919 0.0140 449.9635 0.7644 452.4222 0.3815 502.3478 5.4357 535.8177 21.5200 561.6066 24.0094 631.4686 12.5619 645.4695 0.5641 661.3345 3.2848 683.3539 0.4975 703.3137 15.1771 758.9965 16.6347 780.8343 16.4763 803.8857 0.0415 840.1490 2.6148 867.8453 0.0127 893.1428 0.5353 962.8119 0.3185 1000.2220 0.1116 1027.7193 16.1753 1051.6793 14.6097 1077.1085 9.9480 1133.9672 1.0167 1154.2356 1.8622 1196.3371 0.2860 1248.5585 45.7665 1273.0684 0.1512 1295.5205 6.8761 1330.3311 1.5303 1332.9191 142.6321 1387.0572 70.1322 1478.3672 21.4818 1518.3949 11.1762 1529.2811 0.2014 1566.1107 7.7762 1622.3719 4.7721 1648.9479 2.1233 3194.5898 0.1524 3203.7715 11.1634 3216.6279 15.2393 3228.5063 6.1870 > 0.15896 GHz 0.11373 GHz 0.07767 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$