NIST 07131409523D 1 1.00000 -984.53887 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 34 34 0 0 0 0 0 0 0 0999 V2000 6.4339 0.4773 -0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1530 0.6239 -2.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4672 0.8554 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9302 1.1472 -2.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2329 1.3905 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7326 0.7231 1.4272 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0015 1.5134 -1.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1537 1.6521 0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8122 2.0235 -2.0267 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1529 9.1703 -4.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6733 7.8780 -3.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9255 2.9514 1.1225 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5317 0.7218 1.2651 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0448 8.1486 -2.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5084 6.9389 -1.5976 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5651 4.1589 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6755 4.9332 -0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3651 6.1769 -0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5326 6.4512 -0.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3776 0.0757 -0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8947 0.3303 -2.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6867 1.2681 -3.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6001 8.9597 -5.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3246 9.8717 -4.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9099 9.6784 -3.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5154 7.1890 -3.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9358 7.3724 -4.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 3.0525 1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1819 8.8148 -2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7723 8.5858 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8333 4.7979 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5025 3.8844 0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 4.2925 -1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7256 5.2236 0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 3 6 1 0 5 8 1 0 7 9 1 0 8 12 1 0 8 13 2 0 10 11 1 0 11 14 1 0 12 16 1 0 14 15 1 0 15 18 1 0 16 17 1 0 17 18 1 0 18 19 2 0 1 2 1 0 2 4 2 0 4 7 1 0 7 5 2 0 5 3 1 0 1 3 2 0 1 20 1 0 2 21 1 0 4 22 1 0 10 23 1 0 10 24 1 0 10 25 1 0 11 26 1 0 11 27 1 0 12 28 1 0 14 29 1 0 14 30 1 0 16 31 1 0 16 32 1 0 17 33 1 0 17 34 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. > 2014-07-13 > U321840 > B3LYP/6-31G* > 4.3556 debye > -984.538865913 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 10.4855 0.1702 20.1286 1.2423 26.7218 0.0334 38.6660 0.9973 60.3834 0.1680 67.2279 1.8554 84.6205 0.2293 95.1087 2.4964 116.3665 2.8332 137.4134 0.1023 167.6640 1.1563 172.3872 2.7558 229.3894 0.2298 250.5473 0.0390 252.9955 0.5003 263.5957 0.9026 291.6955 3.6309 323.0171 17.7764 339.0703 6.6657 389.7593 6.3193 414.5984 5.1370 459.2911 4.9674 485.4787 3.1844 518.9415 7.8660 523.5863 2.0228 575.6277 29.0377 589.6297 12.7974 593.2263 10.2373 602.8655 4.6353 606.7629 63.0034 666.8669 10.3396 722.2660 6.0815 737.4646 19.3475 757.8932 21.4361 769.5797 3.6873 784.8820 7.1733 791.7514 23.7967 807.0731 28.7501 882.7415 0.2887 883.0262 4.3616 905.4191 5.0966 938.3021 9.0675 964.3984 0.4635 1006.5591 31.0318 1034.9740 26.7800 1036.7589 92.0164 1050.2227 6.6111 1078.7408 11.4758 1084.9368 1.7368 1119.6909 30.9305 1142.5907 17.0572 1167.9588 89.6136 1185.4874 0.1971 1207.8818 52.6552 1224.6823 323.8129 1232.2195 10.1336 1271.7067 54.6274 1306.5739 6.1861 1319.5903 11.5877 1333.8165 74.4544 1346.7062 21.8943 1353.2268 8.4519 1353.6427 0.1356 1363.3349 38.1590 1387.1746 289.2579 1434.4997 22.6760 1440.1271 8.4800 1448.1169 24.7775 1494.1362 15.0895 1503.6131 38.4568 1512.2379 54.8333 1515.5573 22.8865 1516.3261 8.8442 1518.8430 59.9003 1524.3829 1.3741 1529.7679 6.5161 1539.8193 5.5106 1641.8892 66.0560 1675.4071 85.9488 1787.6207 447.6602 1813.6168 168.1351 3047.0070 23.2088 3056.1553 16.2840 3069.6043 12.5305 3077.8429 21.0912 3086.0531 34.3677 3092.4625 6.7074 3112.3849 2.3537 3114.1557 31.6839 3123.5172 30.0027 3143.8791 31.2153 3154.9156 9.8274 3209.5164 5.6468 3231.1184 3.2470 3235.5295 1.9026 3583.1397 23.9863 > 0.60902 GHz 0.17211 GHz 0.15494 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$