NIST 06051416223D 1 1.00000 -270.47886 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 14 13 0 0 0 0 0 0 0 0999 V2000 40.0304 -0.0467 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4910 0.0210 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.4839 1.2606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.6971 0.0432 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0639 1.2493 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5774 2.6886 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 39.6856 -0.6099 -0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 39.6854 -0.6102 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 43.7629 0.0780 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 37.6891 0.7111 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 37.6890 0.7108 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 36.4823 2.7214 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.9420 3.2159 0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 37.9422 3.2162 -0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 3 0 3 5 1 0 5 6 1 0 1 7 1 0 1 8 1 0 4 9 1 0 5 10 1 0 5 11 1 0 6 12 1 0 6 13 1 0 6 14 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. > 2014-06-05 > 628-33-1 > B3LYP/6-31G* > 1.3565 debye > -270.478856191 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 84.2942 2.1781 112.5745 3.5188 131.1829 0.6069 253.5788 0.9978 292.7235 1.2512 343.5164 0.9865 423.6541 0.8284 540.8234 0.3608 589.5636 49.6902 652.6440 38.7046 834.6277 0.5931 910.1368 6.7719 977.2674 8.6206 1045.9359 2.4007 1045.9597 18.8776 1142.4367 142.2169 1169.8367 109.1181 1200.5467 6.4331 1268.6409 4.5005 1312.0125 1.8258 1396.9351 98.7411 1432.1257 15.1258 1468.7930 11.3591 1513.8661 4.7361 1527.9293 4.6562 1532.6637 0.6636 1561.2307 2.1186 2251.1802 2.0737 2962.9933 11.6613 2975.4885 89.0219 2983.2590 63.7375 2997.7620 53.0268 3061.4381 17.6921 3132.0254 27.5995 3139.1839 27.8740 3495.5621 51.3205 > 15.34280 GHz 1.47619 GHz 1.38163 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$