NIST 08031215083D 1 1.00000 -1022.35024 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 23 0 0 0 0 0 0 0 0999 V2000 6.2252 4.0565 -1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8441 2.9236 -0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9278 3.0943 -0.3216 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1036 1.6339 -0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2385 4.8857 -0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6881 0.6461 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8648 1.3661 -1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6950 6.0671 -1.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0609 -0.5757 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2210 0.1466 -1.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5124 7.0410 -0.6403 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8324 -0.8044 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2166 -1.9843 -0.0939 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0563 4.6902 -2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7228 3.6748 -2.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4051 4.2607 -0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7527 5.2510 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6448 0.8650 0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3868 2.1063 -1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4901 6.7549 -1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1581 5.7427 -2.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4993 -1.3478 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2638 -0.0758 -1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 4 1 0 5 8 1 0 8 11 1 0 12 13 1 0 4 6 1 0 6 9 2 0 9 12 1 0 12 10 2 0 10 7 1 0 4 7 2 0 1 14 1 0 1 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 10 23 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 > 3874-54-2 > B3LYP/6-31G* > 2.4728 debye > -1022.35023645 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 26.2662 0.7026 44.9183 0.2428 81.2148 1.6331 100.5392 4.5829 117.2537 1.3716 125.2937 0.7606 212.7026 6.2637 235.1696 0.9332 291.0164 1.0068 344.1262 5.8683 359.7949 0.9884 404.8745 3.5784 426.9747 0.1293 479.6234 1.8050 515.6779 6.6711 582.4819 44.3297 646.0064 0.3258 670.3624 2.3625 694.7838 11.5398 744.7866 42.2932 760.3375 2.6599 775.4746 4.4093 832.1557 5.6007 850.9610 13.6352 859.0251 29.2543 872.3934 13.2417 956.3174 0.2338 992.5423 0.5816 1010.9135 54.7205 1022.2603 9.4441 1033.3982 0.7141 1066.2015 3.3180 1093.4733 1.2537 1130.3867 9.0061 1157.1446 21.8948 1189.9602 51.9927 1263.4574 19.1677 1274.9856 67.3208 1291.0625 107.1259 1317.6732 113.5905 1327.9383 6.0805 1341.2702 8.3507 1343.6468 85.1780 1362.2713 11.7212 1397.5337 3.9014 1454.6701 17.6676 1514.8157 6.7183 1518.3581 6.8112 1536.1483 9.5882 1558.0792 24.4685 1638.9922 18.7689 1661.5718 155.3422 1769.1617 164.6694 3061.3614 6.9327 3073.0985 11.0976 3099.4790 23.6335 3106.3297 2.4790 3123.5146 18.2326 3159.6392 17.6270 3212.6869 9.3653 3221.4070 0.7773 3229.9213 4.3486 3234.4179 4.0698 > 1.26529 GHz 0.26566 GHz 0.23163 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$