NIST 07011508093D 1 1.00000 -297.57590 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 10 10 0 0 0 0 0 0 0 0999 V2000 4.0669 1.9655 1.7661 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0578 0.8392 1.1350 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7570 0.5909 0.8478 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8065 2.4676 1.9028 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9947 1.6008 1.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5118 1.7069 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5018 -0.2493 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1868 1.7244 0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 0.8679 1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1927 2.6345 1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 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. > 2015-07-01 > 4076-36-2 > B3LYP/6-31G* > 5.7376 debye > -297.575903928 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 89.3018 0.4388 268.4712 0.0690 336.7855 3.9111 561.5611 78.9035 687.1850 3.2578 703.8098 15.8792 734.9854 5.3038 999.5374 1.5818 1015.7228 0.1041 1058.5089 22.1994 1081.9844 2.3307 1083.8431 12.6597 1113.2192 3.7544 1281.4523 20.0402 1371.2197 3.7602 1427.1168 27.8772 1444.9993 0.4573 1513.6550 9.8556 1522.8202 0.8779 1596.7892 44.5588 3061.3685 12.2302 3117.0806 9.5874 3168.4197 1.7614 3648.6106 66.3990 > 9.81460 GHz 3.64254 GHz 2.70161 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$