NIST 07081514413D 1 1.00000 -644.13006 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 8 7 0 0 0 0 0 0 0 0999 V2000 0.9070 -0.3408 0.3341 P 0 0 0 0 0 0 0 0 0 0 0 0 1.0232 -1.5568 -0.4881 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 -0.6166 1.9159 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4218 0.5715 0.2254 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0578 0.7701 0.0412 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7352 0.1806 2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5610 0.9023 -0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8405 0.3340 -0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 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. > 2015-07-08 > 7664-38-2 > B3LYP/6-31G* > 3.4012 debye > -644.130057915 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 148.3905 31.8718 223.3544 176.5225 284.5278 43.7089 352.1054 5.9172 392.6467 12.8705 434.7462 41.7846 442.9928 83.3747 465.7518 101.0724 808.7756 27.0253 910.0479 329.4901 923.2664 230.7358 1035.4834 127.3027 1072.5516 158.6828 1079.3868 87.3528 1349.1614 254.1943 3750.6801 113.0774 3755.4226 77.6940 3761.7021 83.0281 > 4.58282 GHz 4.41340 GHz 4.20062 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$