NIST 06201422403D 1 1.00000 -418.16313 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 3.2637 -2.4810 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5012 -1.8242 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0856 -1.8621 -0.0179 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4578 -0.4262 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7112 -2.5343 -0.1285 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2333 0.2354 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0638 -0.5324 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8036 -0.0109 -0.0282 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 1.3976 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2334 -3.5705 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3801 0.1464 -0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6255 -3.5008 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4693 -2.0817 -0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2054 1.3174 -0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 1.5950 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1651 1.8865 0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0593 1.8145 -1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 7 8 1 0 8 9 1 0 6 4 1 0 4 2 2 0 2 1 1 0 1 3 2 0 3 7 1 0 6 7 2 0 1 10 1 0 4 11 1 0 5 12 1 0 5 13 1 0 6 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. > 2014-06-20 > 6628-77-9 > B3LYP/6-31G* > 3.5483 debye > -418.163127136 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 80.6975 4.0876 152.3803 0.9219 229.0965 25.5714 239.3150 1.1386 252.9838 0.6600 363.5507 1.0250 377.7759 8.4954 434.9885 2.1084 466.3234 2.4201 529.9252 20.1600 533.8352 5.3800 661.4237 9.2177 666.0868 372.4358 749.2081 6.1958 762.4157 6.5682 827.6578 48.8213 871.3944 6.0517 917.1429 9.5174 937.2786 0.4501 1033.6047 15.2419 1102.5035 53.1074 1121.9163 8.4689 1182.8154 16.1239 1186.9252 0.8276 1214.6271 3.6477 1308.0589 187.5828 1314.1704 126.9122 1338.9011 3.7169 1369.0737 55.8556 1466.1275 71.1680 1500.7643 32.5983 1521.9910 5.2978 1532.0607 123.0898 1549.4837 151.4834 1631.2051 49.9676 1669.3617 13.9935 1695.2028 47.1586 3017.3718 57.5728 3073.1851 50.4374 3144.4480 41.5112 3155.7762 27.8335 3181.0287 17.4602 3230.0513 10.8070 3535.3931 8.2166 3630.9099 7.2786 > 5.03084 GHz 1.01383 GHz 0.84913 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$