NIST 07091508243D 1 1.00000 -346.98252 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 17 17 0 0 0 0 0 0 0 0999 V2000 -4.1840 1.4031 -0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9993 0.5011 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3310 -0.9762 -0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 -1.3242 0.6174 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2136 -1.7761 -1.1097 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3372 -2.7128 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -2.8496 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9126 2.4594 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0407 1.2164 -1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5095 1.2296 0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1463 0.6940 -0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6647 0.6927 -1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1891 -1.2367 -1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1750 -2.9663 1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1724 -3.3140 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0450 -3.8065 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1636 -2.7252 0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 4 3 1 0 0 0 0 6 4 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 6 1 0 0 0 0 7 5 1 0 0 0 0 7 16 1 0 0 0 0 7 17 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. > 2015-07-09 > 2568-96-9 > B3LYP/6-31G* > 1.1229 debye > -346.982519247 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 51.8383 4.1746 109.8757 0.6406 197.6462 1.0653 211.3751 1.8581 248.1132 2.2174 408.4863 6.2607 484.5565 4.8363 673.2113 2.4828 713.8403 3.3479 789.3925 0.7749 889.4579 5.2442 904.0885 9.4972 945.4977 39.2276 961.7862 35.9883 989.4220 4.5960 1063.9508 40.7144 1074.4707 24.1409 1117.5032 111.7801 1155.7336 61.4326 1166.6695 36.4212 1194.0012 50.0899 1235.2572 1.3475 1258.8775 14.2872 1305.0351 2.3317 1344.7776 1.1696 1360.1189 8.7247 1396.7680 6.9522 1415.9004 11.4652 1439.9201 0.8040 1457.8304 51.2118 1509.2419 1.1266 1529.2299 5.8598 1539.2960 6.2178 1541.6505 3.1174 1560.4479 0.9539 2944.4944 92.6434 3009.3447 58.7129 3041.6113 67.1220 3051.7362 24.1879 3061.2458 19.7823 3086.3230 53.3310 3098.7362 7.0718 3117.7258 46.5148 3132.9969 36.3079 3134.7844 28.8335 > 6.04494 GHz 1.85740 GHz 1.53058 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$