NIST 06181400113D 1 1.00000 -448.78391 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 12 12 0 0 0 0 0 0 0 0999 V2000 7.1207 -2.2810 -0.1250 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2312 -1.5347 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1219 -0.6192 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7916 -1.0853 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4014 0.6912 -0.0985 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4971 -2.4925 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7544 -0.2362 0.1157 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3634 1.5242 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2685 -3.6304 0.1845 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0445 1.0621 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5845 2.5875 -0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2073 1.7547 0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 4 6 1 0 6 9 3 0 3 5 2 0 5 8 1 0 8 10 2 0 10 7 1 0 7 4 2 0 3 4 1 0 8 11 1 0 10 12 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. > 2014-06-18 > 13481-25-9 > B3LYP/6-31G* > 6.2123 debye > -448.783905506 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 94.4827 0.0000 116.8631 1.2321 177.1275 3.1538 194.7638 3.9430 337.1004 0.0000 415.5595 26.8677 452.4877 0.0274 471.9170 0.5092 567.6908 0.1436 583.2275 0.0248 604.0751 0.0000 625.7116 1.8414 701.7501 0.5722 813.5220 0.0000 880.5690 1.1018 892.0254 11.9398 999.4375 0.0000 1090.5833 10.0038 1141.8762 44.0377 1245.6856 0.7956 1277.5739 12.1281 1304.3609 0.4609 1419.2246 65.4093 1480.4952 2.2098 1588.9075 0.9298 1591.1609 0.3486 2360.4969 3.0103 2364.8665 0.0425 3198.3164 0.3009 3213.9127 18.1996 > 2.01865 GHz 1.41585 GHz 0.83217 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$