NIST 08101209283D 1 1.00000 -3761.85629 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 15 15 0 0 0 0 0 0 0 0999 V2000 6.3101 1.7219 -1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7989 0.5102 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9505 2.0018 -0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9707 -0.4500 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5176 0.1932 -0.7141 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6029 -0.1265 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5117 -1.7335 0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0891 1.0777 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4723 -1.2687 0.8801 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4922 -3.1698 -0.7680 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.9903 2.4296 -1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5594 2.9434 -1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5535 -1.6510 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9098 -2.1287 1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0278 1.2803 -0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 4 7 1 0 6 9 1 0 7 10 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 11 1 0 3 12 1 0 7 13 1 0 7 14 1 0 8 15 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. > 2012-08-10 > 20443-98-5 > B3LYP/6-31G* > 3.0960 debye > -3761.85628537 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 34.7160 0.0360 63.4540 0.9607 107.9263 0.5279 202.9375 0.0044 226.8133 0.8891 284.4003 0.8141 325.0611 1.6137 385.5502 7.9398 406.8206 5.5614 489.5998 0.9694 491.3803 10.4175 537.5748 0.0571 608.2499 17.3686 611.0344 14.0055 747.0547 1.2968 766.4351 56.5781 789.6365 38.9033 834.3383 4.5296 885.9689 34.8401 905.0549 0.0193 978.3704 0.6293 1092.6919 14.3405 1106.5659 7.3699 1137.9303 25.5465 1191.6284 0.3712 1239.6538 2.3612 1251.5493 8.9950 1259.8765 53.7178 1338.9061 0.5214 1476.1470 1.9022 1481.5653 67.0123 1510.3462 11.1461 1614.6853 38.8021 1637.2582 21.8510 3162.1903 2.7326 3207.1180 4.8299 3229.8553 0.1689 3231.5305 0.9427 3235.4847 3.4068 > 0.76235 GHz 0.61539 GHz 0.36819 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$