NIST 06221423213D 1 1.00000 -884.00415 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 21 20 0 0 0 0 0 0 0 0999 V2000 0.6214 -0.1039 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8553 0.5525 -0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9981 0.6091 0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2371 1.2892 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2567 1.2035 0.6622 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4930 1.8757 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5078 3.2852 0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3119 1.8298 -1.3055 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7461 -0.1878 -1.2788 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6080 4.3570 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8168 -1.1330 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 0.4557 0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 1.5639 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -0.0047 -1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2843 -0.3932 0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6986 1.1576 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2726 1.2700 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6090 1.8458 -0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4347 3.3988 1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6333 5.3640 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6658 4.2660 -1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 5 6 1 0 1 2 1 0 6 7 1 0 3 4 1 0 4 8 2 0 1 9 1 0 4 5 1 0 7 10 2 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 10 20 1 0 10 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. > 2014-06-22 > R28938 > B3LYP/6-31G* > 3.7172 debye > -884.004146109 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 19.5530 0.5304 44.0101 0.4564 46.4836 1.9869 81.8095 1.1784 94.2243 0.2257 110.8834 1.2833 131.7828 0.5158 229.8861 1.8072 269.6547 2.4561 338.3527 24.0547 360.3452 9.7459 413.7644 0.0886 482.1306 7.5882 581.8170 2.6803 668.1047 19.3323 687.4422 4.5876 752.9144 41.0701 757.6368 10.3066 861.8756 1.5391 895.6244 14.9506 934.2205 5.5604 965.5849 35.7868 989.6892 37.2033 1004.2732 24.9521 1031.5629 19.2294 1060.7448 1.0763 1075.7973 17.8916 1080.3570 6.0226 1168.0369 9.8342 1186.3748 200.0675 1203.8502 204.6174 1284.6270 43.1660 1298.7205 1.2206 1313.7662 13.9730 1333.9769 1.0103 1334.0908 0.2172 1362.3566 134.8405 1403.3114 9.5098 1427.4584 31.7268 1476.6376 5.3556 1493.4222 10.2335 1514.5352 18.7064 1516.4017 0.3212 1528.2869 7.5163 1735.1532 1.3602 1827.6764 158.1000 3046.7326 9.3620 3081.6216 6.4889 3084.4684 1.2302 3086.1853 32.5739 3097.5355 28.7317 3125.6548 3.7094 3147.3445 0.7863 3156.1078 20.7497 3161.8710 13.8587 3171.5849 9.0309 3245.7649 14.0110 > 3.72486 GHz 0.32325 GHz 0.31264 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$