NIST 08031215083D 1 1.00000 -2910.65779 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 11 11 0 0 0 0 0 0 0 0999 V2000 -2.6180 1.4415 -0.7653 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1849 0.1977 -0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7640 -4.0388 0.3578 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.3521 -2.2701 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7100 -1.9588 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4469 -1.2293 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1387 -0.7231 -0.3457 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 0.0146 -0.4485 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8227 1.9947 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4692 -2.7258 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6263 -1.3966 -0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 6 4 2 0 4 5 1 0 5 7 2 0 7 2 1 0 2 8 2 0 6 8 1 0 1 9 1 0 5 10 1 0 6 11 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 > 38353-06-9 > B3LYP/6-31G* > 1.5784 debye > -2910.65778780 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 104.2026 0.0016 215.2287 1.3029 301.2568 1.2262 307.7514 2.1708 425.5707 0.6009 464.6806 18.0873 519.2650 24.5310 571.1661 91.3815 656.7941 15.0469 662.6879 11.8813 809.2835 26.2128 892.7735 0.4785 964.1750 8.8771 997.6632 0.0044 1024.1900 21.3906 1141.2853 21.0629 1184.8783 105.3303 1279.2458 38.1403 1369.0264 107.2618 1390.5185 11.5535 1431.3314 74.3254 1500.2296 458.7970 1611.5942 106.4724 1637.5170 123.4258 3196.3145 6.5324 3200.6791 5.4109 3720.9881 94.1717 > 5.98370 GHz 0.65595 GHz 0.59114 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$