NIST 07091512473D 1 1.00000 -568.87708 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 7 6 0 0 0 0 0 0 0 0999 V2000 1.1529 1.1880 0.5345 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8464 -0.1346 -0.0577 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0954 -1.0847 -0.4439 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0905 -1.0700 0.8840 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1902 -0.1760 -1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7969 -1.0526 0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3571 -0.5715 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 2 1 0 0 0 0 4 7 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. > 2015-07-09 > 13598-36-2 > B3LYP/6-31G* > 1.5996 debye > -568.877077014 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 90.1941 61.1159 277.1330 138.3323 363.2054 35.6656 415.6606 96.7815 459.8858 47.6650 845.3778 104.3884 906.1788 318.6723 975.1845 11.0026 1005.0634 8.8396 1068.4811 115.7225 1108.6348 71.5653 1312.8214 274.8785 2584.0067 95.0239 3742.8571 94.2627 3750.5207 100.9259 > 7.89299 GHz 7.46188 GHz 4.38609 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$