NIST 08031215093D 1 1.00000 -1174.18419 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 46 46 0 0 0 0 0 0 0 0999 V2000 1.5107 2.4088 -0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2639 3.4041 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7343 4.6470 -0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5012 5.6491 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9536 6.9006 -0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7256 7.9029 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1661 9.1598 -0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9409 10.1622 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3748 11.4220 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1477 12.4182 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9151 1.2238 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 0.5070 -1.2351 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8684 -0.6750 -0.6407 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4002 -1.7653 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2965 -0.9779 1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9411 0.2525 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4988 -1.2827 -1.8027 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6630 -0.1403 0.4661 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6843 2.9229 -1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1746 2.0304 -1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1351 2.9170 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6127 3.7165 0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8621 5.1454 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3702 4.3345 -1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3803 5.1528 0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8692 5.9506 0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0731 7.3979 -1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5807 6.5992 -1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6108 7.4080 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 8.1981 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2800 9.6552 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7876 8.8648 -1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 9.6693 0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3215 10.4550 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4860 11.9148 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 11.1302 -1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4409 13.3064 -0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0618 11.9659 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5423 12.7547 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2344 1.5830 0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1287 -2.5854 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 -2.1612 -0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6977 -0.6686 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0757 -1.6524 1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5448 0.7839 1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6221 -0.0660 -0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 1 2 1 0 9 10 1 0 4 5 1 0 11 1 1 0 5 6 1 0 2 3 1 0 6 7 1 0 7 8 1 0 13 17 2 0 3 4 1 0 13 18 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 11 1 0 11 12 1 0 13 12 1 0 1 19 1 0 1 20 1 0 2 21 1 0 2 22 1 0 3 23 1 0 3 24 1 0 4 25 1 0 4 26 1 0 5 27 1 0 5 28 1 0 6 29 1 0 6 30 1 0 7 31 1 0 7 32 1 0 8 33 1 0 8 34 1 0 9 35 1 0 9 36 1 0 10 37 1 0 10 38 1 0 10 39 1 0 11 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 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 > 40146-87-0 > B3LYP/6-31G* > 5.6800 debye > -1174.18419445 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.3276 0.4368 22.9148 0.8602 24.9297 0.2000 44.9785 0.7113 69.2072 0.1844 71.7765 0.0899 84.6558 0.7420 117.9100 0.1726 122.2616 0.2347 130.5434 0.8236 137.3256 0.6613 150.3646 0.6728 159.2935 0.0338 165.0902 0.4629 187.2433 1.2834 233.5957 1.7455 251.8776 0.5237 255.8848 0.0028 286.3279 0.8944 303.1491 0.5760 316.1509 1.3086 343.0260 0.3556 403.0462 3.5314 425.1899 4.5233 433.4853 7.4935 461.1802 4.0818 472.3366 5.8224 496.2257 8.7718 521.8687 19.7200 527.4504 16.8226 593.4240 6.3456 703.0103 30.7894 737.3517 5.7206 738.3092 0.2535 745.3126 2.2577 764.4582 0.1516 787.5101 210.2868 798.2672 1.6543 829.5406 2.1967 858.3647 2.5188 879.3801 3.2891 905.3736 3.6919 906.7712 94.9236 916.9895 76.0517 937.5379 14.5424 984.1972 15.1084 994.5173 0.1316 1004.5803 3.2614 1016.5625 14.7364 1034.2132 0.3359 1047.9909 8.0885 1051.8477 6.7676 1055.8865 4.8978 1066.7677 1.6753 1070.3533 2.2106 1072.3508 0.0464 1074.4267 0.0483 1089.0340 4.3434 1121.7417 1.5038 1137.0549 15.2194 1150.2284 128.1560 1157.1519 38.3840 1200.7788 26.0293 1222.9925 3.5412 1236.1634 7.1711 1239.8350 2.7285 1258.3213 1.6258 1276.6253 1.3223 1282.1599 5.2962 1297.2883 3.3732 1312.5574 1.7713 1320.7301 1.8926 1332.5663 50.0988 1337.7281 2.5958 1342.8927 4.9271 1345.6251 0.9054 1347.7477 0.1690 1355.0109 0.8113 1356.1384 0.2430 1368.4695 40.8469 1369.7356 61.9370 1374.3947 25.3808 1395.6233 1.0670 1404.8806 12.6126 1414.4525 5.9204 1424.0205 0.5373 1425.9479 1.0372 1427.4071 0.7225 1429.8706 4.7244 1443.7545 1.0627 1486.9435 4.7359 1506.3584 3.8323 1512.0374 0.0124 1512.1827 0.1030 1515.2126 0.2406 1516.0826 0.0387 1518.4260 2.4288 1518.8021 3.1053 1523.2680 0.6597 1530.0269 0.1341 1531.4432 5.7832 1536.5798 1.1747 1541.5605 0.0605 1544.4861 5.5942 3010.1975 0.7215 3010.5854 0.1823 3013.2956 0.8871 3014.9027 0.3879 3018.8532 1.7211 3022.6303 4.7300 3027.4294 2.7648 3029.5812 189.2893 3030.7633 14.2447 3032.9407 1.6378 3037.7347 0.1944 3041.6321 42.7581 3043.9619 8.3515 3044.8893 12.4313 3046.7562 24.6569 3052.7720 0.0669 3062.1094 4.7331 3064.2417 18.9244 3068.5355 7.6941 3070.9444 11.3489 3077.5360 176.9627 3091.4327 5.0054 3096.4536 65.0929 3101.0434 14.9025 3106.1730 69.1705 3109.5974 30.2459 3111.0116 44.9842 3152.1995 3.6483 > 1.63673 GHz 0.06448 GHz 0.06348 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$