NIST 06181211503D 1 1.00000 -177.18905 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 6 5 0 0 0 0 0 0 0 0999 V2000 1.1198 -0.0053 -0.0310 B 0 0 0 0 0 0 0 0 0 0 0 0 0.3790 -1.0893 -0.4116 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4851 0.0580 -0.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5241 0.9678 0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8982 -1.8616 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9343 -0.7525 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 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. > 2012-06-18 > 13675-18-8 > B3LYP/6-31G* > 3.0393 debye > -177.189049906 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 473.5815 0.0057 500.6845 26.7685 621.3316 263.8514 924.7642 7.6461 931.8646 180.7205 1026.3985 56.8344 1127.8173 4.7328 1236.8171 9.8268 1442.0271 462.4209 2707.6200 116.9165 3752.1321 5.8494 3755.1650 19.5563 > 59.34297 GHz 10.09005 GHz 8.62376 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$