NIST 08031215043D 1 1.00000 -304.83066 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 15 15 0 0 0 0 0 0 0 0999 V2000 -0.1783 -0.1475 -0.8179 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7195 0.9569 -1.3791 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1970 -0.7436 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0495 1.0690 -1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1386 1.8881 -2.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4018 -0.0246 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0622 2.6762 -1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 -1.6724 0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6293 1.8990 -1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7239 1.3066 -2.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5173 2.5577 -2.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3820 -0.2680 0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7103 3.3387 -1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4843 3.2873 -0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6904 1.9902 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 5 7 1 0 3 6 1 0 6 4 2 0 4 2 1 0 2 1 1 0 3 1 2 0 3 8 1 0 4 9 1 0 5 10 1 0 5 11 1 0 6 12 1 0 7 13 1 0 7 14 1 0 7 15 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 > 2817-71-2 > B3LYP/6-31G* > 2.2468 debye > -304.830662900 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 47.8232 1.3967 138.3165 1.0438 229.1028 0.7311 361.5362 3.7781 405.1180 3.0393 629.4602 6.8985 665.2848 4.5785 683.6388 3.4911 751.7775 48.2179 802.1275 0.8229 824.1121 1.4209 881.3790 3.2573 933.9173 3.9756 962.0248 16.8388 1002.0690 6.6964 1067.8005 19.1328 1103.9601 4.6541 1120.5712 18.7431 1128.3546 4.6521 1244.0760 1.7921 1283.2622 7.5747 1328.4737 21.5364 1383.4690 9.3876 1412.1441 14.0938 1436.6800 9.8432 1448.0233 28.8527 1495.8673 12.5980 1513.3757 1.3650 1518.6453 8.3647 1537.5719 2.5009 1571.2027 19.1159 3059.7664 20.9771 3077.6068 26.0372 3117.7017 4.6529 3130.8017 36.7790 3151.5582 19.8985 3255.3191 7.1055 3267.6756 4.6389 3287.4847 2.8625 > 6.74896 GHz 2.01505 GHz 1.73424 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$