NIST 07061516013D 1 1.00000 -356.52002 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 11 10 0 0 0 0 0 0 0 0999 V2000 1.0643 -0.0761 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5427 -0.1843 -1.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5059 -1.1730 0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0354 -2.0354 1.3343 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9236 0.9798 -2.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2153 1.9122 -2.9877 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5364 -0.0828 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -0.0868 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7122 0.8726 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5491 -0.2651 -1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9331 -1.0971 -2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 4 3 0 0 0 0 5 6 3 0 0 0 0 7 8 3 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. > 2015-07-06 > 997-76-2 > B3LYP/6-31G* > 2.8913 debye > -356.520015218 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 70.5588 11.5218 116.2743 12.4577 137.0102 13.6752 207.7277 7.1973 227.0035 2.1870 365.4476 0.1949 390.9116 0.3807 465.9150 0.5996 505.6190 0.1410 579.4313 0.6182 589.1578 3.8946 823.0590 2.0119 948.2571 8.3410 978.3315 1.2707 1036.7428 0.4562 1059.7783 9.5271 1227.4177 0.0636 1300.1780 0.8933 1351.7777 3.8884 1378.5856 2.0069 1495.2561 8.2122 2379.2948 0.0083 2381.2827 0.4808 2384.4059 0.2902 3063.3535 0.9630 3085.5445 0.2985 3132.5303 0.0508 > 3.21966 GHz 1.43888 GHz 1.03527 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$