NIST 07061507133D 1 1.00000 -780.15140 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 50 51 0 0 0 0 0 0 0 0999 V2000 4.2799 2.9355 4.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3766 3.6239 6.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6008 2.8953 4.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3306 2.2067 4.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7992 4.0633 6.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 3.6212 5.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2757 4.8614 7.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5114 2.2047 3.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0746 1.7826 3.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5647 1.8622 2.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8521 2.0032 4.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5060 6.2028 7.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7831 5.1572 7.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0041 4.0587 8.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1944 1.2042 3.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 3.3810 4.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6643 1.2287 5.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9460 2.4165 2.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6601 0.3214 2.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1498 2.4626 0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5839 3.8418 6.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5736 3.7771 5.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7075 1.2149 2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4242 6.0458 7.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8232 6.7865 8.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6908 6.8033 6.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0181 5.7433 6.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1144 5.7310 8.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3686 4.2315 7.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5471 3.1070 8.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3268 4.6286 9.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9380 3.8351 8.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2893 1.7260 2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1260 1.0651 3.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6478 0.2119 3.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5871 3.9865 5.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2554 3.9453 3.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0861 3.2517 4.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5970 1.0911 5.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1315 0.2390 5.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1131 1.7621 6.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2870 2.0017 3.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9254 3.5080 2.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6869 2.1549 1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4041 0.0545 1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7035 -0.1222 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9636 -0.1339 2.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8935 2.2056 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1791 2.0820 0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0820 3.5547 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 2 21 1 0 0 0 0 3 8 2 0 0 0 0 4 1 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 3 1 0 0 0 0 6 22 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 4 2 0 0 0 0 9 23 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 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. > 2015-07-06 > 50356-52-0 > B3LYP/6-31G* > 0.4199 debye > -780.151400007 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 31.0543 0.0539 41.7836 0.0440 44.8378 0.0763 62.6534 0.5013 95.4174 0.0834 107.7845 0.0061 119.0090 0.0867 131.1708 0.0384 197.1615 0.2942 203.2957 0.4984 222.3935 0.0185 224.8557 0.0918 230.2378 0.1189 239.8611 0.1737 255.0809 0.2563 257.2755 0.1478 261.8085 0.1422 275.3603 0.2186 284.7924 0.1688 287.8714 0.0132 288.8517 0.0252 293.8511 0.0111 301.6706 0.0590 318.5676 0.4121 332.1206 0.1513 345.7707 0.0828 349.8905 0.0259 369.4978 0.2964 374.6703 0.0229 401.4134 0.4912 401.7073 0.3401 428.7896 0.0765 431.8780 0.1094 478.3141 0.1246 542.2298 0.6624 560.4215 0.0030 576.1186 0.0680 581.0996 1.8431 648.9582 1.6341 652.7319 8.7029 697.6420 3.7782 747.8584 0.5597 756.5326 0.0732 784.4405 1.8905 814.9478 4.2825 829.8366 14.3543 835.5483 4.8952 836.8173 3.5630 891.3133 12.6449 891.8387 7.3400 918.6533 15.0348 932.4708 0.5217 933.7393 0.6196 935.8369 0.4332 947.1687 0.2889 947.3931 1.4881 948.9570 0.5792 971.4366 0.0534 974.1048 0.0141 976.1665 0.0206 1029.6150 5.7564 1041.4663 20.6401 1053.0332 0.1494 1053.8035 0.4221 1054.8533 0.0440 1057.6806 0.0659 1063.0765 10.0193 1101.3172 26.1831 1109.7710 13.1943 1133.7401 24.3458 1226.6232 0.0516 1230.8860 4.5514 1233.3807 0.0524 1233.9848 5.9802 1236.9987 14.7518 1239.4493 31.6732 1252.6472 47.0876 1279.0397 25.8321 1288.3186 46.0124 1311.8855 0.5097 1336.1251 6.9383 1343.0517 6.6865 1385.2352 3.9204 1421.9506 2.5551 1422.6166 1.4217 1422.9325 7.7443 1423.4441 6.0032 1424.0583 8.0842 1425.2286 4.6495 1453.6976 2.4431 1453.8833 3.1086 1454.8053 3.1909 1508.6335 0.0423 1509.3201 0.0502 1509.7418 0.0481 1516.1062 0.0138 1517.3923 0.0712 1518.1076 0.0893 1518.5011 0.1884 1519.0225 0.5405 1519.6454 0.5692 1530.7211 5.8262 1531.6231 6.5705 1532.0278 2.5302 1532.1243 7.3863 1532.7392 6.9323 1533.4436 6.6241 1545.9027 11.1093 1548.1152 0.1542 1549.2668 18.3085 1588.3466 2.7965 1604.8510 19.3648 1658.7915 4.7079 1671.0469 99.5366 3038.7595 23.9074 3040.7791 30.0504 3042.8190 21.6633 3043.4660 23.9082 3044.3678 25.3736 3045.2338 27.3009 3048.4234 35.4533 3051.0232 40.9779 3052.2141 27.0979 3103.3921 1.7867 3106.6272 23.4779 3108.5957 2.4760 3109.4898 1.6790 3111.2285 4.3919 3111.4907 3.8489 3113.3951 40.0442 3113.4851 68.0487 3115.2145 35.3645 3116.3818 91.8243 3118.0343 82.7811 3118.2689 44.4229 3119.0631 37.7275 3121.6379 1.6885 3124.6591 37.7041 3125.7370 35.0078 3126.4176 10.6506 3130.1928 46.7346 3220.3662 15.3787 3239.6080 14.8781 3266.0533 9.0334 > 0.36850 GHz 0.26076 GHz 0.16994 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$