NIST 07011508073D 1 1.00000 -135.17005 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 10 9 0 0 0 0 0 0 0 0999 V2000 0.6978 1.1627 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1240 1.6456 1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0487 0.5057 1.3041 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 0.6731 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3983 0.4378 1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0086 2.0004 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1687 2.1450 2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3905 2.4088 0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9941 0.8363 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0877 0.0665 0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 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 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 > 75-04-7 > B3LYP/6-31G* > 1.3982 debye > -135.170046786 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 251.1204 21.5872 289.6564 26.8948 415.3251 11.5143 815.3781 18.6124 882.6429 97.6968 915.1848 32.4067 1017.2093 1.1556 1107.7931 8.7054 1168.3233 17.0468 1282.2150 0.7233 1346.9667 7.0292 1424.2059 2.3288 1453.2192 18.9607 1521.1945 4.5254 1528.9932 2.8909 1550.7196 0.6210 1697.0740 25.9490 2948.7804 102.1650 3044.7812 18.6635 3063.3788 31.9318 3109.0240 51.1995 3132.4901 32.6769 3451.6493 3.2543 3536.9025 1.4249 > 32.54470 GHz 8.88824 GHz 7.80531 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$