NIST 07031411363D 1 1.00000 -8000.91766 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 14 14 0 0 0 0 0 0 0 0999 V2000 7.1814 2.9350 -0.9397 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3460 1.8710 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4628 -1.7519 0.3259 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6226 -0.2947 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7282 0.3132 -0.3065 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.8343 0.5920 -0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1758 3.6819 -1.2119 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.9399 1.9937 -0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0019 -0.4781 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0828 0.9419 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7799 3.7149 -1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1381 2.7089 -1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4265 -1.4399 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0105 1.0882 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 5 6 1 0 7 8 1 0 2 6 1 0 6 9 2 0 9 4 1 0 4 10 2 0 10 8 1 0 2 8 2 0 1 11 1 0 1 12 1 0 9 13 1 0 10 14 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. > 2014-07-03 > 147-82-0 > B3LYP/6-31G* > 1.9795 debye > -8000.91765941 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 88.0312 0.5219 118.0110 0.0284 120.0923 0.5790 135.3138 0.0280 200.7256 0.2396 231.0148 0.4024 289.5087 2.1940 315.0879 1.1504 339.0995 8.7915 365.0152 0.8547 400.1827 18.7519 486.1083 310.8712 509.5296 0.0114 537.8439 0.0379 581.2071 2.1528 676.8814 37.4308 731.8077 52.9403 776.0591 11.8268 858.2540 14.5323 927.9090 17.7017 931.7032 0.0660 1065.5291 1.7984 1105.6038 54.9061 1133.3436 2.0554 1274.8739 10.1637 1328.8409 2.2079 1349.5215 17.9581 1429.2148 13.5561 1504.4846 200.1412 1589.7065 28.6163 1621.1685 20.7345 1682.8078 154.1364 3243.5523 0.7871 3246.3436 0.7336 3568.2943 41.8931 3677.9909 42.8005 > 0.36672 GHz 0.34276 GHz 0.17719 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$