NIST 08101209303D 1 1.00000 -695.44663 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 17 0 0 0 0 0 0 0 0999 V2000 68.9207 9.9902 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 67.6066 9.2383 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 67.7882 7.7458 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 68.7483 11.5142 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 67.1804 6.8978 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 70.0535 12.2620 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 67.4035 5.1583 -0.3438 Cl 0 0 0 0 0 0 0 0 0 0 0 0 69.6689 9.7160 0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 69.3241 9.6522 -0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 66.8613 9.4917 -0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 67.1997 9.5916 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 68.4663 7.3572 1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 67.9949 11.7850 -0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 68.3438 11.8441 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 66.4933 7.1977 -1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 69.8985 13.3468 -0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 70.8159 12.0392 0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 70.4634 11.9767 -1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 4 1 0 2 3 1 0 3 5 2 0 4 6 1 0 5 7 1 0 1 8 1 0 1 9 1 0 2 10 1 0 2 11 1 0 3 12 1 0 4 13 1 0 4 14 1 0 5 15 1 0 6 16 1 0 6 17 1 0 6 18 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. > 2012-08-10 > 50586-19-1 > B3LYP/6-31G* > 2.2420 debye > -695.446629009 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 58.1170 0.0759 78.7687 0.1998 107.6243 0.1882 152.4811 0.3406 229.7626 0.1161 243.0487 0.0881 269.4327 0.2596 301.1778 1.4100 431.2275 1.3555 490.9691 7.3788 742.7727 3.7293 773.3750 14.9458 803.3388 15.7062 830.3546 29.7871 911.0096 0.7577 946.1766 13.7086 976.7509 33.7173 1014.9648 2.4796 1051.6977 10.8919 1066.4364 0.4628 1133.0310 1.8721 1155.6129 1.3614 1244.8034 2.5982 1276.5692 14.2493 1307.2672 3.1919 1328.8547 0.8024 1335.3972 8.6600 1348.4169 1.6330 1381.1811 1.7194 1418.9528 0.9160 1442.0486 1.3388 1508.7045 1.9331 1517.3759 0.8258 1528.6194 0.8097 1529.8170 6.0266 1541.5723 3.9154 1709.4160 25.3317 3017.5518 11.1118 3022.8667 1.7393 3031.3281 60.3900 3043.9430 35.6973 3048.6775 11.1841 3061.5094 6.6370 3081.3372 51.2555 3109.3382 64.3744 3114.2736 42.1093 3173.9639 8.6323 3227.2724 10.8404 > 9.91942 GHz 0.55173 GHz 0.53991 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$