NIST 07171423583D 1 1.00000 -2768.87983 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 17 16 0 0 0 0 0 0 0 0999 V2000 52.0355 29.9930 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 50.5572 29.6103 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 49.7156 29.9517 -1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 50.4618 27.6271 0.4281 Br 0 0 0 0 0 0 0 0 0 0 0 0 52.2702 31.5115 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 48.2202 29.6546 -0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 52.5610 29.5664 0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 52.4682 29.5242 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 50.1103 30.0301 0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 49.8492 31.0261 -1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 50.1289 29.4265 -2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 53.3442 31.7255 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 51.8612 31.9780 -0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 51.8172 32.0041 0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 47.6812 29.9553 -1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 48.0464 28.5875 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 47.7863 30.2023 -0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 4 1 0 3 6 1 0 1 7 1 0 1 8 1 0 2 9 1 0 3 10 1 0 3 11 1 0 5 12 1 0 5 13 1 0 5 14 1 0 6 15 1 0 6 16 1 0 6 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. > 2014-07-17 > 1809-10-5 > B3LYP/6-31G* > 2.3705 debye > -2768.87982550 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 90.7102 0.1954 110.6417 0.0236 198.3751 0.8877 199.3717 0.4916 221.9559 0.4197 252.9389 0.2884 311.1758 5.0290 361.2231 0.8101 451.5273 0.0204 603.9579 18.7266 780.5425 2.8895 810.1016 17.9707 871.8273 11.8318 935.8382 5.2357 1032.8324 1.0756 1043.1666 1.1361 1054.2497 0.2692 1088.3538 3.9255 1144.4237 0.6665 1174.2463 21.6285 1235.3784 24.5173 1287.2701 1.4169 1328.8526 10.2882 1356.4230 5.9170 1382.3058 0.9738 1417.1349 0.3582 1439.9123 2.3634 1442.6046 2.9606 1505.3197 1.5951 1517.4340 1.2244 1527.4840 7.1638 1529.8685 4.0996 1536.6349 5.3429 1538.7505 7.0386 3033.4636 19.6296 3050.8479 25.9573 3052.3282 25.1739 3059.0548 9.3252 3075.1726 7.7756 3093.5858 4.5770 3107.2502 4.0808 3116.2747 19.4850 3119.0603 60.7078 3128.1296 43.6427 3140.9732 21.5527 > 2.55560 GHz 1.50206 GHz 0.99519 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$