NIST 08031215013D 1 1.00000 -3034.42097 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 24 0 0 0 0 0 0 0 0999 V2000 -0.7614 -3.1256 -0.7424 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.4344 -1.2886 -0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5346 -0.4118 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8708 -0.8497 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1800 0.9228 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9230 -0.7016 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1787 0.5005 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1485 1.3882 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1293 1.9402 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8487 0.2977 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1271 2.8661 0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3944 3.2350 0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4691 1.6312 0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 -1.5531 -0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2470 -1.7092 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2211 0.8011 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9073 0.0572 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 3.4656 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6442 3.0622 1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6542 3.6195 1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6584 4.0230 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2369 2.3798 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 2 0 4 7 1 0 7 8 2 0 8 11 1 0 11 12 1 0 12 9 1 0 9 13 2 0 13 10 1 0 10 6 2 0 6 3 1 0 2 3 1 0 3 5 2 0 8 5 1 0 9 5 1 0 4 14 1 0 6 15 1 0 7 16 1 0 10 17 1 0 11 18 1 0 11 19 1 0 12 20 1 0 12 21 1 0 13 22 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 > 2051-98-1 > B3LYP/6-31G* > 2.7095 debye > -3034.42097169 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 81.7375 0.0285 101.3030 0.0723 166.2699 0.3394 173.3149 1.5600 229.5338 3.7172 270.1106 1.3291 311.5371 0.2529 455.7459 0.8071 466.0563 0.1540 480.8591 0.1593 486.5245 2.6480 525.0744 4.4143 574.4446 0.4191 605.9403 0.2597 640.7304 0.4842 658.3995 3.1816 701.0313 11.1933 776.9321 6.8821 800.3176 26.7423 818.6275 0.1063 848.2677 18.6551 858.1682 22.6782 874.3871 10.3466 909.8817 0.5442 958.3571 0.0689 958.7946 0.2662 981.3935 0.4516 1025.4660 10.6735 1038.0403 0.0052 1057.3516 9.5687 1097.1772 17.8999 1135.3712 1.9196 1180.9635 0.2373 1200.1306 1.6885 1235.6818 4.4113 1251.1506 0.4234 1251.5522 4.0882 1260.7002 6.7336 1279.7138 4.2477 1315.8079 2.3454 1382.6568 1.6303 1397.7966 35.7400 1437.4193 12.8342 1470.0128 7.6808 1496.6425 1.4522 1511.6992 3.3127 1523.9551 0.2870 1542.4151 7.9158 1636.3261 1.8150 1651.7151 17.0193 1668.6058 7.1058 3051.9918 17.9017 3061.4463 48.0127 3077.3057 0.0067 3096.1041 32.5076 3183.2402 9.4446 3191.8824 14.6082 3198.3795 24.7083 3220.7901 8.8533 3221.5304 4.9690 > 1.21281 GHz 0.41046 GHz 0.30783 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$