NIST 06201412083D 1 1.00000 -343.59034 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 12 11 0 0 0 0 0 0 0 0999 V2000 0.2023 0.1554 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0254 0.3275 0.8682 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2790 -0.2804 0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2504 0.4657 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4645 -0.1404 -0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0090 1.4522 -0.7990 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 0.6104 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6251 0.6503 -1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0477 -0.9133 -0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7139 -0.3079 1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2144 -1.3242 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0366 0.3801 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 2 0 1 7 1 0 1 8 1 0 1 9 1 0 3 10 1 0 3 11 1 0 5 12 1 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. > 2014-06-20 > 625-45-6 > B3LYP/6-31G* > 1.9105 debye > -343.590341643 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 67.1207 0.7179 140.0364 4.0515 185.2687 3.6659 279.3280 2.4652 374.2828 5.8954 480.4106 15.2717 510.7084 16.5066 651.4716 45.7450 676.0410 108.4921 855.7126 8.4008 969.9750 35.1879 1049.0112 4.9593 1150.5011 392.5271 1184.3192 4.7609 1196.0634 11.9504 1242.8646 52.9682 1319.1928 9.1778 1335.2691 17.7759 1433.1401 7.6708 1483.7982 6.6311 1507.7430 4.6724 1515.0583 3.5854 1542.2351 6.6818 1861.6054 253.4107 2991.7666 28.7565 3005.2457 66.9102 3095.1429 35.0856 3098.6785 10.4448 3150.7609 25.9180 3684.0922 46.2720 > 7.67508 GHz 2.35594 GHz 1.99439 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$