NIST 08031214523D 1 1.00000 -1269.38732 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 21 21 0 0 0 0 0 0 0 0999 V2000 6.3279 1.6516 -1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8506 0.5453 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9547 1.8620 -1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0644 0.9727 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5855 -0.1276 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5841 1.1977 -0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9626 -0.3362 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3338 0.2636 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9573 0.0385 -1.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2353 1.6410 0.5341 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9633 2.2470 0.8326 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0016 2.3600 -1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5660 2.7287 -1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9114 -0.8229 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2951 1.7197 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0249 0.2642 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3499 -1.1963 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5244 -0.5994 0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0258 -0.1762 -1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4655 -0.8137 -2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8313 0.9162 -2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 4 6 1 0 6 11 1 0 8 9 1 0 8 10 1 0 1 2 1 0 2 7 2 0 7 5 1 0 5 4 2 0 4 3 1 0 1 3 2 0 1 12 1 0 3 13 1 0 5 14 1 0 6 15 1 0 6 16 1 0 7 17 1 0 8 18 1 0 9 19 1 0 9 20 1 0 9 21 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. > 2012-08-03 > 54789-30-9 > B3LYP/6-31G* > 3.9054 debye > -1269.38731904 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 28.2270 0.3805 41.1574 0.7711 56.9878 0.1440 134.1340 4.8196 170.0994 0.6513 223.4606 0.0813 263.6109 0.1925 285.2261 3.2174 338.5122 1.1596 389.0073 13.7779 410.9114 4.1457 416.7897 0.3400 539.9909 5.5128 563.7505 1.2002 637.9822 17.2793 667.2258 28.0376 679.3113 83.6289 743.9963 53.7525 768.3153 4.2321 845.8946 3.0171 851.2652 0.0301 859.6223 16.5308 928.4984 0.1357 963.5738 0.1882 971.0089 0.9599 987.3948 8.7022 1039.6658 3.2659 1080.2457 30.2468 1099.0372 2.3376 1149.5996 5.2022 1186.5553 0.2059 1219.1463 0.2106 1234.5761 5.1130 1243.9622 5.2458 1278.6767 40.3690 1314.8930 62.7098 1331.7800 6.6620 1364.2151 0.1339 1391.5677 5.6819 1437.0902 3.6715 1471.6882 13.5819 1514.3144 3.7961 1517.1528 1.8853 1522.2055 5.1254 1563.1559 2.2744 1632.8892 0.1863 1672.3099 0.8760 3059.2696 13.8958 3115.5030 16.7048 3117.7376 2.6775 3131.8180 18.2976 3151.7894 21.7760 3175.0007 3.8581 3181.6663 10.2121 3187.7235 8.0027 3198.0426 18.1184 3207.2938 6.5456 > 2.00852 GHz 0.33082 GHz 0.31761 GHz > Gaussian 09, Revision C.01 > Jeffrey Qiu $$$$