NIST 07081522163D 1 1.00000 -2301.67342 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 -3.8430 -0.3285 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4592 -0.3172 -0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5862 -0.1856 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1496 -0.0753 1.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5305 -0.0846 1.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3773 -0.2100 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0993 -0.2030 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5853 -1.4010 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9721 -1.4475 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7054 -0.3145 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0299 0.8849 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6327 0.9513 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8218 -0.4852 -2.2417 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2020 2.4588 -0.2718 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9790 2.2923 -0.5186 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8136 -2.9582 0.7427 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4884 -0.4323 -1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4845 0.0247 2.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9411 0.0057 2.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4554 -0.2187 0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0272 -2.2941 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7846 -0.3526 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 1 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 5 2 0 0 0 0 7 8 1 0 0 0 0 7 3 1 0 0 0 0 8 21 1 0 0 0 0 9 8 2 0 0 0 0 9 16 1 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 7 2 0 0 0 0 13 2 1 0 0 0 0 14 12 1 0 0 0 0 15 11 1 0 0 0 0 17 1 1 0 0 0 0 22 10 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. > 2015-07-08 > 70362-46-8 > B3LYP/6-31G* > 2.8570 debye > -2301.67341716 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 14.6378 0.1743 51.5530 0.1481 64.1858 0.3370 85.8847 0.0607 147.5037 0.0061 159.7409 0.2397 175.2768 0.5275 207.4378 0.0694 222.6982 0.4130 266.2562 0.1033 277.7304 0.1916 320.2517 0.2311 336.6126 0.1321 385.8350 1.7540 415.0734 2.5729 435.9914 5.6380 454.6478 0.4512 493.2018 2.8816 559.6575 1.6160 564.6769 14.0252 597.1166 0.6538 608.7369 29.8645 646.2009 10.6238 709.9606 16.6108 727.4845 3.1502 742.3299 5.0878 774.0540 40.9471 823.6907 44.4992 842.4742 17.1344 876.6457 21.8045 881.5774 1.3232 896.9702 1.8009 953.8477 0.3096 990.1034 0.0270 1037.7623 36.2755 1061.1316 23.2247 1076.5697 17.5248 1130.5586 11.3053 1151.6493 45.6448 1158.5331 6.0863 1196.4885 0.2513 1221.6780 15.1476 1281.8576 10.3774 1298.9751 3.5398 1317.7281 2.7730 1333.4139 1.6655 1427.0619 49.6541 1451.3368 62.4598 1479.2447 25.7885 1523.8202 22.5503 1599.5901 53.0835 1621.4641 26.2627 1623.8329 4.7091 1651.9349 3.5432 3194.4120 0.1230 3203.7179 10.5754 3216.1881 15.6367 3227.5558 6.2230 3233.0187 0.0376 3246.1777 0.7281 > 0.45037 GHz 0.25313 GHz 0.20075 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$