NIST 08031215113D 1 1.00000 -575.30336 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 17 17 0 0 0 0 0 0 0 0999 V2000 6.6540 4.0402 -1.2543 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1756 2.9633 -0.9637 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3900 2.7674 -0.9075 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2861 1.8336 -0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8511 0.6008 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9073 2.0287 -0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0311 -0.4895 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0749 0.9510 -0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5748 -1.8475 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6486 -0.2728 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8355 -1.3108 0.1706 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9304 0.5052 -0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5102 3.0018 -0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9944 1.0435 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6679 -1.8416 0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2317 -2.1593 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2345 -2.6114 -0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 2 0 2 4 1 0 7 9 1 0 10 11 1 0 4 5 1 0 5 7 2 0 7 10 1 0 10 8 2 0 8 6 1 0 4 6 2 0 5 12 1 0 6 13 1 0 8 14 1 0 9 15 1 0 9 16 1 0 9 17 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. > 2012-08-03 > 455-88-9 > B3LYP/6-31G* > 3.7739 debye > -575.303360436 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 59.9997 0.0069 96.1875 0.0005 118.3399 4.0915 198.2466 0.5078 209.5348 1.9907 282.0762 3.4146 332.0689 1.2586 358.6956 0.0180 422.1929 3.5111 453.9410 1.5529 546.9506 0.0506 547.5767 2.4347 573.3779 0.2355 647.3036 17.1832 700.9597 0.6697 754.9051 27.0988 781.9583 14.6905 822.5117 14.4460 846.3763 18.8880 933.8437 12.4695 947.9751 19.5058 970.2009 1.0665 1025.6924 2.2977 1076.5052 2.9700 1115.7886 63.2144 1149.5735 11.8338 1216.4125 0.7182 1288.3997 14.3047 1297.1309 97.5217 1377.8452 10.1557 1396.6383 339.0697 1445.3657 1.4975 1460.0387 1.1169 1510.5379 7.3993 1518.4887 7.0162 1541.3876 79.2414 1624.4202 123.9746 1648.4200 80.0259 1681.2300 49.3755 3057.5608 16.9132 3111.8774 11.1397 3145.3275 10.6713 3227.8573 1.5878 3241.9334 1.6936 3257.0079 2.3885 > 2.44585 GHz 0.71240 GHz 0.55360 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$