NIST 07031503333D 1 1.00000 -9245.01050 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 -3.6388 0.1012 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3995 -1.2748 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0890 -1.7583 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5656 0.9839 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2687 0.4965 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0296 -0.8766 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2466 -1.3938 -0.1077 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 1.4049 0.0908 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0295 0.8892 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2703 -0.4853 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5638 -0.9783 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6355 -0.0997 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4204 1.2794 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1029 1.7677 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7178 3.6162 0.4216 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.3797 -0.8464 0.3351 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.8702 2.4739 0.5687 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.7004 -2.4208 -0.5574 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2531 0.7583 -0.3309 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8898 -2.8210 -0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7348 2.0515 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7278 -2.0461 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 4 2 0 0 0 0 2 18 1 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 5 8 1 0 0 0 0 6 3 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 10 7 1 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 11 1 0 0 0 0 12 13 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 13 1 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 > R170680 > B3LYP/6-31G* > 0.8898 debye > -9245.01050306 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.9099 0.0295 40.0970 0.0003 53.3836 0.0024 83.1492 0.0065 119.7208 0.0228 131.3790 0.1128 143.6833 0.2264 146.8421 0.0378 170.4853 0.9247 184.1290 0.2125 192.0454 0.2067 219.4481 0.0006 227.5076 0.0290 245.3773 0.1724 299.2676 0.4124 322.8359 0.1309 378.4928 0.2587 390.9214 4.1135 396.1281 0.0301 407.0783 12.2097 454.2994 1.6173 496.8963 9.4965 551.4687 0.8947 553.8034 0.1734 569.2289 0.0843 625.9200 0.0000 635.2970 0.1229 649.4939 0.0002 658.8356 0.0012 663.8066 5.8083 709.4102 20.0966 779.5658 1.9138 781.1293 7.1346 812.2432 63.5078 855.0657 0.1117 884.5072 38.4407 906.1149 97.9503 908.6736 17.5354 941.5627 105.8565 981.3155 18.6151 1136.5406 124.7300 1165.6632 19.4494 1191.1031 22.0944 1204.0771 18.2942 1260.0825 3.7082 1267.3067 5.7308 1310.5722 30.4562 1339.2558 177.4438 1342.1960 145.3661 1390.0168 41.2667 1419.3007 67.9148 1481.3624 827.6145 1527.6361 545.4628 1598.7995 107.9942 1614.4027 25.9407 1642.5784 13.6545 1673.7341 7.3471 3239.6237 1.3964 3241.6117 0.9366 3245.5247 2.2246 > 0.32227 GHz 0.07640 GHz 0.06176 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$