NIST 06301517283D 1 1.00000 -271.78322 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 16 15 0 0 0 0 0 0 0 0999 V2000 2.0044 2.2288 2.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2608 2.1177 1.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5076 1.8546 2.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0405 0.9953 0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8930 3.1341 2.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8965 1.6098 3.6070 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3795 3.0638 1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3789 0.9434 3.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6947 2.6780 3.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3918 1.7391 1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1584 1.1777 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9072 0.0312 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9092 0.9173 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6891 2.9656 0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 4.1824 2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0151 2.9752 2.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 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. > 2015-06-30 > 563-80-4 > B3LYP/6-31G* > 2.6646 debye > -271.783216831 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 45.9767 2.4931 135.5605 0.2190 212.7321 0.0553 229.8046 0.4425 240.7688 3.0322 288.7248 2.4884 327.6500 0.8748 434.0701 3.1748 593.8784 6.9642 603.2697 1.4365 734.1170 3.0796 892.9419 1.0786 943.7240 1.3641 966.4289 16.7992 979.9355 0.6616 1016.5262 3.7859 1131.2614 21.3470 1136.5341 3.3790 1177.3893 38.5884 1221.2464 27.1882 1341.6947 6.2186 1388.4556 6.0698 1411.8866 34.7895 1425.7415 2.8731 1445.1655 6.1872 1493.8211 8.9384 1505.0278 8.9183 1518.2061 1.5433 1520.5451 2.3232 1533.5393 10.3221 1541.7882 11.9850 1812.9825 128.2519 3030.6142 20.1185 3047.4316 8.1764 3049.7026 23.8137 3057.9083 19.9025 3106.2570 9.7127 3117.2332 29.0986 3120.5818 31.8723 3124.7164 22.0244 3142.2266 21.9031 3164.4949 12.4051 > 4.72287 GHz 2.77919 GHz 2.23343 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$