NIST 06161413373D 1 1.00000 -723.91398 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 10 10 0 0 0 0 0 0 0 0999 V2000 5.1311 -0.6428 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8054 -1.0872 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4093 0.6585 -0.0977 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7717 -0.2681 0.1149 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4869 -2.8126 0.1447 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0573 1.0402 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3684 1.5010 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9589 -1.3457 -0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2152 1.7274 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5889 2.5645 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 1 3 2 0 3 7 1 0 7 6 2 0 6 4 1 0 4 2 2 0 1 2 1 0 1 8 1 0 6 9 1 0 7 10 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. > 2014-06-16 > 14508-49-7 > B3LYP/6-31G* > 1.6764 debye > -723.913980797 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 171.6757 0.0066 306.3549 0.0143 423.6343 12.9856 426.9117 10.8666 492.6895 4.7475 624.6066 0.1153 761.4354 1.5526 777.2548 23.9788 861.9829 16.5570 950.6879 0.1540 982.6818 0.0087 1022.6855 38.1497 1077.6799 15.6178 1158.4522 143.5818 1201.1486 6.8035 1251.1433 1.4178 1327.1564 4.7702 1430.7477 58.7711 1501.0886 29.6525 1586.6332 28.4454 1611.0008 2.4000 3190.4689 2.8400 3206.5972 36.1433 3211.4570 1.6090 > 6.05137 GHz 1.64031 GHz 1.29050 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$