NIST 07251215413D 1 1.00000 -193.68880 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 11 10 0 0 0 0 0 0 0 0999 V2000 1.0453 -0.0825 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4778 -1.5039 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5188 0.5777 1.0454 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5820 -0.0208 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6607 0.5313 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -2.1380 0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8085 -1.9592 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6156 -1.4785 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0008 -0.6010 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9211 1.0145 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9711 -0.4356 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 M RAD 1 3 2 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2012-07-25 > 3958-66-5 > B3LYP/6-31G* > 1.9608 debye > -193.688796671 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 201.8694 0.0500 240.0927 0.5107 354.9131 0.5963 392.4919 0.0879 450.6849 4.5287 811.4140 0.0071 900.6005 19.9609 921.4407 1.4436 990.9775 2.5908 1061.7785 4.1934 1094.6868 0.8342 1181.2743 17.1827 1212.2896 13.9806 1275.4665 7.1918 1408.8731 0.2743 1433.5078 2.0749 1509.2842 0.5456 1515.5040 2.9856 1524.0937 7.2519 1532.9102 8.0974 2858.5343 22.1691 3051.0826 28.7477 3058.1091 14.6086 3120.6541 0.3785 3126.9316 46.2994 3141.5014 17.1416 3142.6830 26.3381 > 9.18861 GHz 8.00714 GHz 4.82484 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$