NIST 06211418233D 1 1.00000 -3240.85231 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 16 16 0 0 0 0 0 0 0 0999 V2000 6.3569 1.6369 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7566 0.4000 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0103 1.9550 -0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7487 -0.5095 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5065 0.1117 0.1273 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3990 -0.2085 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1737 -2.2074 1.0104 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.0298 1.0275 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8528 -1.1807 -1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1268 2.3478 -0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7306 2.9203 -1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6474 -0.9373 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9769 1.2599 -0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9196 -1.4058 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2753 -2.0836 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6400 -0.8133 -2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 4 7 1 0 5 9 1 0 1 2 1 0 2 4 2 0 4 6 1 0 6 8 2 0 8 3 1 0 1 3 2 0 1 10 1 0 3 11 1 0 6 12 1 0 8 13 1 0 9 14 1 0 9 15 1 0 9 16 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. > 2014-06-21 > 19614-16-5 > B3LYP/6-31G* > 2.1951 debye > -3240.85231142 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 82.3181 2.2489 113.7900 0.2683 152.6801 0.1320 169.9073 0.3502 187.2595 0.6715 270.0141 1.6965 291.0352 0.8862 385.4701 2.0902 437.9963 1.4754 463.2913 4.7325 531.9899 0.7813 657.9894 8.1128 694.3679 2.2904 730.3107 3.9831 736.1349 4.5360 773.5174 43.9566 888.2305 0.0444 963.7371 1.7507 993.5732 4.8946 998.4631 0.2329 1013.0934 22.6327 1028.3897 30.4966 1063.0638 3.7177 1129.1121 7.5016 1152.4894 0.3815 1195.4949 0.1685 1285.8562 4.2883 1321.2626 0.1721 1381.5239 2.5071 1470.1298 18.3667 1492.8342 29.8133 1496.6602 3.4863 1519.9665 8.5621 1615.8076 4.5027 1631.3973 2.9822 3070.9821 27.4395 3159.6498 7.7809 3168.5920 3.6830 3193.9673 1.8232 3207.1719 11.2212 3218.4711 10.7614 3226.2657 6.7950 > 1.16633 GHz 0.91047 GHz 0.54675 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$