NIST 07021514213D 1 1.00000 -247.29156 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 3.1721 1.9781 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 2.0821 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0208 0.8830 0.0966 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0860 3.1423 0.3431 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9311 3.0715 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6183 0.9907 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0128 0.9088 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4905 0.0330 -0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4637 4.0458 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0151 3.0248 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 5 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. > 2015-07-02 > 79-06-1 > B3LYP/6-31G* > 3.5012 debye > -247.291561934 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 115.3301 25.5301 203.3755 227.9655 278.9139 7.0631 464.6936 7.3701 472.3989 9.4694 609.5925 5.6606 623.6367 17.1746 814.6870 24.9542 821.5490 7.5217 989.4275 11.2266 1021.9094 30.5726 1046.3337 4.0029 1123.5873 4.0765 1300.8730 97.0754 1369.3220 50.1471 1457.7455 78.2568 1646.2870 114.5734 1710.6335 33.8612 1798.3955 221.2452 3161.7945 14.2617 3179.3664 9.2938 3265.6805 3.7687 3592.0833 39.2603 3716.9518 30.8084 > 10.67415 GHz 4.20527 GHz 3.01799 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$