NIST 07031502463D 1 1.00000-11816.10651 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 3.4015 1.2717 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6383 -0.1051 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5640 -0.9867 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 1.7585 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 0.8769 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2694 -0.4947 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2366 -1.3950 -0.1033 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2432 1.3947 0.0944 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 0.4968 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0337 -0.8775 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1004 -1.7621 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4153 -1.2742 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6525 0.1041 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5736 0.9887 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8177 2.8588 0.0222 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.8528 -2.4855 -0.5781 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.4156 0.7844 -0.3494 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7054 -3.6071 -0.4320 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2510 -0.7647 0.3222 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7045 2.4143 0.5477 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7316 -2.0546 0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8936 2.8213 0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 19 1 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 6 1 0 0 0 0 3 21 1 0 0 0 0 4 1 2 0 0 0 0 4 22 1 0 0 0 0 5 4 1 0 0 0 0 6 7 1 0 0 0 0 6 5 2 0 0 0 0 7 10 1 0 0 0 0 8 5 1 0 0 0 0 9 8 1 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 18 1 0 0 0 0 11 12 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 9 2 0 0 0 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. > 2015-07-03 > R170506 > B3LYP/6-31G* > 0.3144 debye > -11816.1065105 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 14.5929 0.0061 39.4070 0.0000 52.5498 0.0049 52.7741 0.0000 75.8564 0.0004 132.9653 0.1459 138.3711 0.0000 144.0742 0.1294 147.5343 0.5926 154.0034 0.0047 178.1528 0.3272 184.9850 0.2778 195.9419 0.3159 214.6088 0.0038 226.0086 0.0156 229.8302 0.0165 260.1862 0.0000 342.3730 0.1584 349.7296 0.0001 377.9902 0.2957 389.5848 3.6820 413.9737 10.9081 435.8094 0.1422 453.6851 1.8402 544.3395 16.8971 559.9903 1.2936 602.4798 0.8436 626.5394 0.0000 651.7778 1.5460 654.6273 5.4021 658.2784 0.0006 663.7538 0.0017 667.4305 6.4042 720.5345 10.7640 810.5796 51.0331 827.7246 43.7541 839.6865 0.0040 857.4413 0.0015 886.0341 38.6933 938.0318 1.1363 954.0580 187.6608 984.3333 34.3916 1136.1963 119.1759 1192.1733 36.7795 1203.4461 2.2711 1239.7076 2.2051 1260.0113 2.7580 1296.3396 10.9437 1322.0491 137.9847 1340.5315 15.0590 1384.5700 41.4208 1417.2130 47.0371 1449.5349 983.0614 1527.2346 613.2062 1582.2228 71.6667 1588.1552 0.0550 1642.6762 22.9425 1667.3617 3.1134 3241.0724 2.2126 3242.4192 0.6164 > 0.19870 GHz 0.07563 GHz 0.05478 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$