NIST 06201413273D 1 1.00000 -227.38473 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 11 11 0 0 0 0 0 0 0 0999 V2000 0.1821 -0.9828 -0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1911 -0.3116 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4716 0.1364 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5740 0.7148 1.0669 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2279 0.8748 -0.1615 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4404 -1.8896 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1745 -1.2721 -0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7227 -0.6625 1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3001 0.7687 -1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1438 -0.2310 -1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3535 1.8654 -0.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 5 3 1 0 0 0 0 5 11 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. > 2014-06-20 > 109-98-8 > B3LYP/6-31G* > 2.3303 debye > -227.384730912 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 207.8647 1.3370 507.8999 1.0666 634.3312 69.7342 752.9177 131.1269 808.8277 9.6360 847.8140 17.6185 888.9065 9.0171 947.8491 2.6171 957.0054 0.8491 1044.1139 11.3273 1050.6551 4.1321 1086.6070 0.7863 1187.2622 7.2412 1246.3607 4.2577 1294.8678 4.4670 1328.4378 3.8200 1369.5444 13.7840 1448.1354 11.7771 1508.0946 2.8832 1538.9448 0.1655 1679.2473 8.5089 2998.8062 59.9374 3030.6509 31.8918 3107.7839 19.0782 3119.5361 32.7812 3226.9930 9.4286 3547.0485 3.6860 > 8.14434 GHz 7.85078 GHz 4.30091 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$