NIST 08031215013D 1 1.00000 -2955.99977 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 17 17 0 0 0 0 0 0 0 0999 V2000 6.7384 4.1355 -1.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2811 2.8467 -1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4810 2.6891 -1.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3128 1.7649 -0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8425 0.5825 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9254 1.8924 -0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9857 -0.4438 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0787 0.8509 -0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7059 -2.0569 0.8414 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6026 -0.3255 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5770 4.7971 -2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1763 3.9394 -2.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0574 4.6359 -1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9167 0.4951 -0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4999 2.8000 -1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 0.9514 -0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9511 -1.1400 0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 7 9 1 0 4 5 1 0 5 7 2 0 7 10 1 0 10 8 2 0 8 6 1 0 4 6 2 0 1 11 1 0 1 12 1 0 1 13 1 0 5 14 1 0 6 15 1 0 8 16 1 0 10 17 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 > 2142-63-4 > B3LYP/6-31G* > 3.8201 debye > -2955.99976882 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 53.8472 2.8925 135.9409 1.3636 145.5832 0.1350 170.0133 0.2462 187.7998 0.0002 266.5691 4.3593 306.7406 0.7528 382.9716 2.6241 427.8535 0.1059 480.9621 1.7296 488.1347 3.9939 593.8850 29.2346 626.1289 0.6984 671.0658 24.0572 706.5274 16.0526 782.6088 22.4275 807.0911 25.2210 932.6049 0.0649 956.8664 9.5015 975.7875 13.4519 991.4172 0.0810 1013.8194 4.4266 1057.8122 1.2093 1093.8221 16.4606 1101.7308 0.1334 1133.7781 1.5306 1205.4613 6.2904 1276.8859 270.0853 1317.6161 2.6970 1357.9172 2.6592 1409.4189 31.3246 1463.9049 55.9506 1498.7634 8.5973 1507.7504 10.0955 1515.2907 10.4898 1623.2835 30.7615 1644.7209 5.1573 1783.2838 146.9024 3054.2937 2.4909 3113.6885 8.8739 3172.0185 10.4472 3198.7930 6.5908 3220.6813 8.6734 3229.6435 4.5673 3240.6978 3.6929 > 2.03997 GHz 0.46843 GHz 0.38186 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$