NIST 08031215063D 1 1.00000 -924.54263 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 25 0 0 0 0 0 0 0 0999 V2000 86.9215 1.4097 0.3776 O 0 0 0 0 0 0 0 0 0 0 0 0 85.7242 2.0481 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 87.1394 0.1375 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 85.6199 3.1124 0.9134 O 0 0 0 0 0 0 0 0 0 0 0 0 84.5323 1.3916 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 90.3526 -2.0902 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 88.9243 -1.6485 -0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 88.5572 -0.3018 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 81.2468 -0.5983 1.2640 Cl 0 0 0 0 0 0 0 0 0 0 0 0 82.3393 0.1987 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 83.6030 0.7387 0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 86.4103 -0.5983 0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 87.0171 0.2385 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 83.9969 2.2005 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 84.8279 0.6595 -1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 90.5901 -3.0517 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 91.0865 -1.3558 -0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 90.4892 -2.2020 0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 88.2157 -2.4191 -0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 88.8095 -1.5811 -1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 89.2534 0.4773 -0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 88.6546 -0.3608 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 82.5645 -0.5593 -0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 81.7550 0.9960 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 84.1220 -0.0778 1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 83.3409 1.4849 1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 2 0 2 5 1 0 3 8 1 0 5 11 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 3 12 1 0 3 13 1 0 5 14 1 0 5 15 1 0 6 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 7 20 1 0 8 21 1 0 8 22 1 0 10 23 1 0 10 24 1 0 11 25 1 0 11 26 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 > 3153-33-1 > B3LYP/6-31G* > 4.5315 debye > -924.542627302 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 15.2759 0.9601 51.4392 1.1137 62.3471 0.0855 75.2802 2.0825 103.2718 1.8952 108.6605 3.4728 122.9000 1.5523 132.2897 0.8215 154.1250 1.1936 230.2562 1.4064 248.2833 0.0897 285.7225 1.3687 322.1173 4.1532 329.4282 9.2919 427.2772 0.6116 517.9867 1.9704 603.7108 28.3606 721.7625 6.6411 736.7051 37.6829 754.5782 3.0747 762.0466 1.5369 826.3733 0.5520 851.0410 2.9894 872.2492 1.6399 923.3844 3.8362 967.3868 0.1042 1024.1936 1.7163 1036.6377 1.8877 1062.8179 28.0927 1068.9122 0.3657 1079.7288 14.6781 1087.3670 52.6174 1138.3182 107.7550 1160.1730 22.8830 1196.9989 1.5837 1248.6438 214.9412 1265.1427 2.5632 1274.5792 45.0471 1309.7754 13.9090 1315.9959 74.3744 1337.2722 2.7289 1340.0778 10.5556 1343.7180 0.7949 1358.1638 152.0811 1400.0971 7.4208 1404.9221 0.7693 1441.0493 5.7332 1445.6965 4.5940 1515.8649 2.7096 1518.6529 4.9512 1520.6361 3.0989 1526.1239 2.1941 1529.6533 6.5662 1533.4047 6.5637 1539.9336 9.4770 1549.9742 0.9851 1841.8994 317.2785 3023.9820 4.1423 3030.6312 38.2573 3046.5754 19.0111 3052.6309 11.0450 3053.6239 46.2247 3066.1776 3.8629 3070.7795 8.5685 3081.8806 10.7516 3098.5998 18.7611 3099.9218 35.6466 3112.9816 1.2294 3114.0993 72.2540 3119.0495 36.7230 3130.9879 16.6531 3158.9456 19.9974 > 1.23166 GHz 0.30340 GHz 0.25429 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$