NIST 06051417363D 1 1.00000 -4263.15534 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 23 0 0 0 0 0 0 0 0999 V2000 1.2271 1.9489 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0228 1.3970 1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7627 2.0760 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 1.4960 2.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3945 0.6625 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2983 0.3399 1.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1073 2.6593 1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5992 -1.4798 2.0947 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1139 2.0500 2.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2752 1.2497 4.0868 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6714 1.8220 1.5720 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1138 3.8245 2.7507 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7958 1.2806 -0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7582 2.9309 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7297 0.3434 1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0899 2.6574 -0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4735 1.5497 3.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4400 0.6633 -0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8594 -0.0694 -0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2774 0.3280 2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6469 3.6301 1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 2.7380 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 2 1 1 0 4 7 1 0 7 3 1 0 4 2 1 0 6 8 1 0 2 9 1 0 3 5 1 0 9 10 1 0 1 3 1 0 9 11 1 0 6 4 1 0 9 12 1 0 1 13 1 0 1 14 1 0 2 15 1 0 3 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 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. > 2014-06-05 > R515390 > B3LYP/6-31G* > 3.3162 debye > -4263.15533991 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 40.7833 0.4209 69.5244 0.3629 118.0573 0.3409 137.7471 0.1323 173.9932 0.0916 221.9612 1.9112 251.4824 0.7220 265.2829 1.6607 280.3422 1.2849 307.8003 4.6421 350.1877 5.8398 378.8988 0.0386 403.3713 2.5832 457.4709 1.9236 537.0487 5.1994 603.4345 15.3870 664.2342 39.8793 740.1374 116.8169 751.9468 130.0950 766.7409 10.2185 785.8606 19.3625 853.8265 10.4327 879.2433 5.5230 896.0850 19.0046 936.1827 5.6589 944.5625 13.8476 954.7590 12.1856 967.0185 0.6021 983.7142 12.5442 1036.8372 8.2807 1050.3526 5.9134 1096.4790 8.2007 1106.7339 4.3798 1145.3421 6.0793 1165.1532 2.0135 1185.7157 3.3901 1215.1990 6.1811 1238.8482 13.6043 1271.8576 23.7272 1296.9149 1.8226 1300.9849 7.2346 1319.9945 2.8633 1332.7301 4.6415 1345.4829 0.5428 1357.5359 1.5032 1363.6730 5.7850 1409.8728 2.7259 1516.4795 3.5278 1523.4439 7.9121 1545.4344 4.6797 3076.5455 21.1195 3078.3372 31.4799 3080.2414 9.8317 3090.7235 8.7306 3116.3262 40.7235 3122.7009 5.6042 3128.1383 11.3099 3143.6708 10.1755 3149.4729 15.9122 3155.9213 10.2569 > 0.69912 GHz 0.32693 GHz 0.27602 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$