NIST 07011509593D 1 1.00000 -249.47785 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 13 13 0 0 0 0 0 0 0 0999 V2000 0.7087 1.9575 0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9893 1.8412 1.6621 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9175 0.8478 1.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5273 2.7710 2.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0470 1.1398 2.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7989 2.3627 2.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 2.4770 1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7900 2.5108 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3135 0.9600 0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6905 0.0186 0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9559 3.6398 2.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9431 0.5358 2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4682 2.8762 3.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 3 2 1 0 0 0 0 3 10 1 0 0 0 0 4 6 2 0 0 0 0 4 11 1 0 0 0 0 5 3 2 0 0 0 0 5 12 1 0 0 0 0 6 5 1 0 0 0 0 6 13 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 > 96-54-8 > B3LYP/6-31G* > 2.0735 debye > -249.477854169 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 82.8128 0.0778 185.9059 3.3728 358.0384 0.5336 616.7120 6.1252 625.8240 0.0001 669.0477 0.0356 676.6914 4.9826 730.4550 83.4092 803.8521 0.0983 861.8320 0.0870 886.8244 0.0077 988.9335 8.4806 1072.8367 5.7317 1087.8151 0.5800 1117.8721 9.7046 1119.7849 24.6806 1157.3958 6.7708 1307.2181 0.3068 1331.6888 45.6445 1418.6316 0.0409 1441.8719 7.3965 1474.4962 19.4733 1517.3830 12.3849 1539.8883 5.5685 1558.7553 32.1396 1579.1895 1.1237 3046.4081 64.6133 3114.4672 24.0855 3145.9675 13.8749 3247.3318 2.2849 3257.5158 6.9655 3269.8878 10.3705 3277.3742 1.5496 > 8.68628 GHz 3.55091 GHz 2.56272 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$