NIST 07091508243D 1 1.00000 -621.96189 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 37 37 0 0 0 0 0 0 0 0999 V2000 10.0208 1.6079 -2.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5379 1.7445 -2.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5113 2.1885 -4.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8506 0.3701 -2.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8045 2.8684 -2.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3198 2.7194 -0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4733 2.3327 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8406 4.1309 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1173 1.7622 -0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7687 -0.7502 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8377 0.0897 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0818 0.6995 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9613 1.9633 -1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9683 -0.1288 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8389 1.1462 -1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1465 1.2203 -1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5374 2.5745 -2.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5371 0.9177 -3.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4837 2.2461 -4.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9717 3.1762 -4.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0613 1.4791 -5.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7982 0.4215 -3.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8813 -0.0331 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3530 -0.3495 -3.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4623 3.7495 -2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9234 3.1543 -2.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1679 2.4276 1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8232 1.3081 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3257 3.0029 0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4320 4.1000 0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0588 4.5189 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6740 4.8441 -0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0628 -0.4809 -0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9394 0.4967 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9221 2.7782 -2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9639 -0.9476 1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9621 1.3332 -1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 15 2 0 0 0 0 12 14 2 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 11 1 0 0 0 0 14 36 1 0 0 0 0 15 13 1 0 0 0 0 15 37 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. > 2015-07-09 > 140-66-9 > B3LYP/6-31G* > 1.3527 debye > -621.961889170 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 38.1375 0.0258 51.7704 0.0531 62.8332 0.5481 130.9707 0.3043 182.2076 0.2056 195.8414 0.3116 230.7525 0.2172 238.0224 0.0853 256.8625 0.1474 269.2902 0.1028 275.5826 0.2199 295.4831 0.0679 297.5585 0.0119 316.5231 0.0917 342.5536 0.1714 356.6880 112.6318 364.4813 3.9666 375.8491 0.7009 379.3309 1.7914 415.4160 3.2076 421.9715 0.7079 427.9725 0.1243 444.7400 2.8948 485.2196 2.9356 507.9335 1.0758 530.3037 3.4738 586.2147 10.0374 658.9705 0.4642 673.4644 5.0586 739.7533 2.8065 750.5912 1.1489 814.8905 11.7985 829.9249 12.3872 844.7161 28.2108 856.2631 3.4275 881.9485 1.0475 922.7756 1.1661 934.0061 0.6283 943.5680 1.6396 950.2816 0.3828 957.3299 1.4143 959.8856 0.1605 971.4699 0.0917 995.4391 2.8755 1031.3698 1.6758 1040.0911 1.9333 1061.4269 0.7336 1071.9464 0.0501 1127.0805 0.9402 1136.7082 10.5828 1161.8784 5.5283 1196.9265 0.7627 1212.0868 190.9823 1217.9791 2.5182 1228.1762 9.1783 1248.1625 14.4259 1281.2998 16.2532 1285.8200 18.8517 1310.1892 97.3704 1341.3773 8.3586 1372.5191 3.2479 1383.6987 31.6254 1402.3467 1.6115 1424.8660 0.2392 1428.7670 9.4505 1434.5998 3.4561 1449.9205 2.7303 1463.0997 6.1863 1477.7660 28.5515 1504.4210 1.4474 1512.2131 1.0792 1514.9015 0.2161 1515.6002 2.9758 1520.7419 1.0449 1525.3490 3.9122 1533.4034 10.3906 1536.5653 2.8524 1539.4120 9.7651 1548.6112 9.3157 1555.5881 11.8031 1565.0762 98.0146 1646.0069 12.7596 1676.6566 42.0835 3019.1790 20.1331 3034.3147 28.8459 3041.5219 30.4042 3043.0132 35.4491 3048.6678 27.6331 3053.2398 26.4492 3062.8105 19.0473 3096.3409 4.9344 3102.2321 46.9690 3103.5418 11.8935 3108.3276 6.7295 3110.4647 78.4528 3113.7063 91.7720 3122.1185 28.1054 3129.3593 41.8859 3130.7327 9.8140 3146.1003 31.4550 3161.6786 24.8184 3196.8694 17.0773 3206.2733 6.7742 3223.4625 10.5230 3751.7057 42.5959 > 0.96766 GHz 0.35860 GHz 0.32530 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$