NIST 07011521093D 1 1.00000 -578.28530 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 27 0 0 0 0 0 0 0 0999 V2000 0.9738 3.1237 2.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2362 3.7703 3.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4273 2.8345 3.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3346 4.9618 3.3228 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0671 2.3311 2.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3666 2.6690 2.0506 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4847 1.7085 1.2484 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0782 2.2483 0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4809 0.6070 2.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3182 2.1310 2.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5190 2.7203 0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6888 2.8165 2.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5393 2.4817 3.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 2.4776 1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2507 3.8926 2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1577 3.3737 4.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0708 1.9527 3.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9926 1.1617 0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5847 2.6918 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5176 0.0848 2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0623 0.2203 2.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0107 0.3292 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7602 2.3531 3.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0263 2.4735 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5170 3.8156 1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2881 2.6326 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5860 3.9019 2.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2571 2.4392 3.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 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. > 2015-07-01 > 2308-18-1 > B3LYP/6-31G* > 2.4117 debye > -578.285301982 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 20.5370 1.4776 32.4988 0.7880 38.0028 1.5727 51.4423 4.4644 61.0230 0.3916 138.8956 0.4955 155.2515 0.3777 168.8223 2.4420 221.1892 4.4936 226.8160 3.9945 247.0968 4.8541 276.6886 1.5338 296.7247 1.7780 349.7544 0.2868 385.2798 2.0988 415.0405 1.5520 432.6301 1.3160 493.5721 5.1490 522.1879 10.4588 538.3746 9.6751 620.5078 11.9127 748.5954 1.4322 768.0158 0.0536 811.6254 7.8629 845.4797 3.7814 897.3832 5.6713 920.9974 3.0503 942.3383 1.4008 956.8708 12.1223 974.1681 5.8046 981.0437 8.6206 1021.4937 1.7555 1045.9360 2.7354 1065.8621 9.5479 1074.2889 25.7818 1164.4613 75.1016 1168.1319 15.5115 1179.9318 4.9657 1204.9886 54.6065 1216.6685 394.6863 1265.1916 10.0333 1276.1541 14.0703 1298.5492 0.7561 1336.2700 311.7488 1354.4997 6.8460 1389.7287 6.4880 1413.6578 3.8049 1414.0397 39.4188 1430.9190 4.6518 1432.7276 6.6066 1453.1046 4.0899 1485.4149 6.4855 1499.5908 18.1896 1501.9153 1.4092 1503.3967 13.7514 1518.7337 0.6965 1525.0190 1.5614 1531.5628 7.8731 1538.0333 6.6688 1546.3426 9.8407 1803.9598 291.2108 1828.0812 106.8628 3029.5580 9.6865 3036.5367 28.9021 3038.1256 8.2992 3045.5767 33.4436 3050.8233 4.5156 3068.5819 2.9326 3072.1550 7.7459 3084.1093 27.1164 3099.7477 9.3328 3106.5702 67.2566 3110.6275 16.7925 3113.4834 67.4353 3120.2117 4.9631 3128.4442 28.5465 3168.9796 3.3363 3172.8286 6.6208 > 2.07455 GHz 0.34449 GHz 0.32289 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$