NIST 07031509193D 1 1.00000 -6673.90274 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 3.4058 1.2700 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6419 -0.1018 0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5737 -0.9890 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1002 1.7638 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0416 0.8778 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2775 -0.4932 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2377 -1.3947 -0.1041 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2420 1.3944 0.0934 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2657 0.4982 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 -0.8778 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0970 -1.7616 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4126 -1.2744 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6499 0.1052 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5699 0.9891 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8277 2.8572 0.0211 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7161 -3.6094 -0.4332 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.2722 0.7220 -0.3418 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7390 -2.3797 -0.5598 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2339 1.9616 0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6554 -0.4882 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7255 -2.0607 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8853 2.8250 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 2 20 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 16 1 0 0 0 0 11 12 1 0 0 0 0 12 18 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 > R172537 > B3LYP/6-31G* > 3.4970 debye > -6673.90274229 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 22.1324 0.3971 56.4230 0.1723 70.8650 0.0002 84.0723 0.0000 109.7081 0.2438 144.4509 0.1049 176.3434 0.3322 182.6599 0.2071 211.9272 0.0000 216.2878 0.0000 228.1559 0.0049 286.7594 0.0025 289.3132 0.0438 309.9921 2.4977 332.9869 0.0028 344.2267 0.0001 380.4722 1.6133 458.2686 1.1187 510.6243 3.6754 545.9172 2.2926 550.2934 0.0001 562.4122 0.2405 590.8830 3.2744 626.9288 2.1811 640.7499 0.0003 652.4828 22.6971 690.1192 0.0000 736.1876 1.1571 763.0712 0.0002 767.4776 61.1051 781.4171 34.0915 822.9047 41.2495 863.1421 0.0001 894.1490 23.5039 936.3944 3.8771 950.6894 112.4539 970.9092 0.0002 989.5992 3.5135 1059.6541 10.7072 1130.8004 18.4465 1187.2591 1.4566 1209.7659 8.5925 1212.5492 0.6178 1254.4317 76.6621 1300.3893 17.4663 1312.1449 0.3902 1321.9839 208.0515 1364.0157 18.9434 1401.3480 61.1659 1457.1511 833.3139 1506.0973 7.5047 1545.6470 346.8379 1587.8471 29.8846 1596.0175 0.1416 1667.6130 17.5569 1671.7911 0.1387 3202.6246 1.7466 3214.5370 12.6722 3223.6523 4.4996 3228.5682 6.9204 > 0.24045 GHz 0.20717 GHz 0.11128 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$