NIST 06201405263D 1 1.00000 -628.86656 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 14 13 0 0 0 0 0 0 0 0999 V2000 79.0468 -0.0619 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 77.2309 -0.0140 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 76.7083 1.4181 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 75.1669 1.4437 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 74.6585 2.8765 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 72.4425 2.9839 -0.0001 I 0 0 0 0 0 0 0 0 0 0 0 0 76.9091 -0.5617 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 76.9089 -0.5621 0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 77.0948 1.9431 0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 77.0950 1.9435 -0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 74.7843 0.9154 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 74.7840 0.9150 0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 74.9537 3.4295 0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 74.9539 3.4299 -0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 2 7 1 0 2 8 1 0 3 9 1 0 3 10 1 0 4 11 1 0 4 12 1 0 5 13 1 0 5 14 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. > 2014-06-20 > 10297-05-9 > B3LYP/GENECP > 0.1575 debye > -628.866561989 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 49.9970 3.9378 83.6720 3.3419 105.5234 0.7960 145.1245 0.2191 155.9769 0.3747 307.2549 1.3689 373.5933 18.4649 582.3983 29.8022 740.5324 38.0915 744.1970 7.4098 772.3548 0.0007 883.8548 3.2190 1024.5123 1.3225 1033.9204 19.9213 1042.6833 1.2057 1081.8492 0.2903 1131.4051 2.1128 1220.4640 72.9104 1268.4179 0.0456 1289.3300 2.8799 1332.6078 2.1634 1346.6131 0.0515 1361.6201 71.8720 1408.4313 2.2475 1506.4756 1.3225 1515.9206 0.1429 1519.8784 0.4702 1536.1829 5.4491 3055.4104 0.9188 3063.3562 20.9566 3090.1196 0.0022 3100.6709 21.5370 3109.5381 23.1987 3130.9360 12.6779 3159.6156 16.2352 3198.5053 7.5470 > 14.76314 GHz 0.28539 GHz 0.28195 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$