NIST 08061409233D 1 1.00000 -1142.54550 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 34 36 0 0 0 0 0 0 0 1 V2000 6.2655 1.7252 -1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0638 0.7824 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8826 1.6915 -1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4795 -0.1979 0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5637 0.8599 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2918 0.7118 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0976 -0.2326 0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8166 0.6163 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0939 1.6751 0.3177 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9444 1.3457 -1.8248 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1440 -0.3498 -0.4696 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8192 0.2120 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 -0.0670 -0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2739 1.5536 -0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5115 0.9812 -0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3695 2.5914 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1619 1.6119 -0.6493 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2773 -0.2332 0.6891 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9724 2.3381 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0101 3.3833 -0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7736 1.7601 -0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3352 3.1054 -0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1163 0.7121 -0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7253 2.4770 -1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2594 2.4184 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1039 -0.9319 0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9866 1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5416 -0.5995 -0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1210 -1.0962 -0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3405 1.7598 -0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7138 3.6230 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3522 4.4152 -0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0787 3.8959 -0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2307 -0.3128 -0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 5 9 1 0 5 10 1 0 5 11 1 0 6 8 1 0 8 17 1 0 8 18 2 0 17 21 1 0 1 2 1 0 2 4 2 0 4 7 1 0 7 6 2 0 6 3 1 0 1 3 2 0 21 22 1 0 22 20 2 0 20 19 1 0 19 16 2 0 16 14 1 0 14 12 2 0 12 13 1 0 13 15 2 0 19 15 1 0 15 23 1 0 21 23 2 0 1 24 1 0 3 25 1 0 4 26 1 0 7 27 1 0 12 28 1 0 13 29 1 0 14 30 1 0 16 31 1 0 20 32 1 0 22 33 1 0 23 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. > 2014-08-06 > U307740 > B3LYP/6-31G* > 2.2872 debye > -1142.54550481 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 12.9447 0.0175 14.4726 0.1065 26.3383 0.0743 43.3425 0.0615 66.4469 0.1947 74.6296 2.2417 110.0715 1.1071 154.5104 0.7599 175.2039 1.6887 186.3163 0.5355 198.2925 0.4915 251.0691 0.0305 298.1603 1.5327 321.8877 1.1284 351.1051 9.4428 365.7317 0.3810 405.6566 4.4569 411.9439 0.6413 417.6083 0.3505 435.5469 12.5920 486.8462 8.8336 488.8491 2.8800 500.4933 6.1669 517.9948 0.4176 532.9090 3.2098 543.3736 0.4648 577.0469 0.2009 592.4618 3.2570 634.8398 5.8672 647.0327 0.5986 648.3378 0.9235 693.6160 1.8865 704.3542 26.9399 741.5543 3.2471 763.7379 19.9543 771.2659 4.1037 775.1083 10.5953 781.7063 8.8797 787.5460 2.8059 829.3020 26.4033 860.3345 10.0295 865.5472 2.2483 879.6327 26.5744 883.1014 19.0072 902.6520 14.8105 916.6413 5.8194 954.7541 1.8990 965.0881 1.5604 980.4104 17.0864 984.3274 0.1795 992.2312 0.0219 996.1839 0.0599 1035.0449 104.7576 1051.8133 1.3442 1090.0858 64.0407 1103.5524 240.1006 1140.0573 32.2692 1154.1225 37.3911 1177.5127 2.6106 1188.8724 12.5482 1189.9402 249.4622 1195.5562 248.4054 1214.1977 68.5431 1216.8111 172.4280 1248.5629 159.3295 1279.3419 610.2506 1288.5396 284.5623 1297.9570 81.2997 1342.2057 134.3015 1344.5554 133.8979 1367.6559 4.0726 1398.6777 4.1764 1414.2632 17.0383 1424.1250 33.3148 1452.4780 33.8048 1489.2197 1.4932 1515.3673 31.7726 1558.4962 16.5603 1566.5957 19.4623 1632.8821 5.7497 1633.3952 3.3806 1658.6931 39.7138 1675.9412 0.1526 1685.3293 17.1275 1811.7303 169.4762 3179.6971 2.9476 3184.8999 0.6969 3189.6527 8.0248 3197.9933 31.6415 3210.6090 33.6814 3219.0982 7.4154 3221.5814 2.2642 3222.6686 1.2176 3236.3256 2.7250 3243.8307 1.4121 3253.1383 1.1624 > 1.10747 GHz 0.07791 GHz 0.07464 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$