NIST 06301516513D 1 1.00000 -382.67800 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 14 14 0 0 0 0 0 0 0 0999 V2000 0.2765 2.3015 0.1999 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6492 2.2955 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4133 3.4612 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2905 1.0512 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8086 3.3865 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6779 0.9770 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4461 2.1456 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8116 2.0038 0.0438 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0324 3.2200 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9262 4.4345 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6861 0.1511 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3946 4.3024 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1846 0.0173 0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2159 2.8836 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 4 2 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 4 2 0 0 0 0 6 13 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 8 14 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 > 123-31-9 > B3LYP/6-31G* > 2.6824 debye > -382.678002695 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 157.9609 0.2464 313.3390 38.9521 321.3266 204.9310 344.0162 0.0014 369.8645 0.0119 425.9734 0.0027 447.5281 22.3199 470.3048 0.3504 524.3503 9.5885 659.4797 2.1375 702.1141 0.0004 766.3816 47.8789 791.4948 21.5068 841.3870 38.9656 868.6378 0.2252 884.8880 0.0008 947.4060 0.0001 1028.2178 0.0008 1123.3932 10.5436 1195.6456 1.2205 1201.8653 12.1737 1214.1695 314.6061 1287.3464 130.3033 1314.4243 0.0880 1372.5347 111.9570 1384.3664 9.3650 1513.1014 0.0304 1565.7004 213.6297 1665.4991 13.2205 1685.4738 0.0712 3163.2407 22.9248 3179.8527 17.1879 3208.3012 5.8484 3222.5024 5.9086 3755.6360 45.2223 3756.6604 29.3012 > 5.60891 GHz 1.47627 GHz 1.16867 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$