NIST 08031215053D 1 1.00000 -534.35473 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 17 0 0 0 0 0 0 0 0999 V2000 0.0432 1.0558 0.4057 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2067 1.4427 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 0.7335 0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2851 -0.7699 0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1284 -1.5631 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0055 -3.0592 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -3.7706 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1187 -5.0958 0.1596 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4151 -3.2628 -0.0362 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2468 2.2602 -1.0697 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6639 1.5522 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2931 1.0796 -0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4749 1.0683 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4468 -1.1989 0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9707 -1.1349 -0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2394 -3.4353 0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6930 -3.3846 -1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0038 -5.4811 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 5 6 1 0 1 2 1 0 6 7 1 0 3 4 1 0 7 8 1 0 7 9 2 0 4 5 2 0 2 10 2 0 1 11 1 0 3 12 1 0 3 13 1 0 4 14 1 0 5 15 1 0 6 16 1 0 6 17 1 0 8 18 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. > 2012-08-03 > 29311-53-3 > B3LYP/6-31G* > 2.5974 debye > -534.354734149 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 26.6325 0.5730 32.7571 0.3755 42.5159 0.1680 74.3068 0.8548 89.4700 0.0928 216.6217 1.7407 265.6863 0.9374 320.8837 2.5076 362.8866 1.0254 444.5221 4.7868 507.2250 21.4570 523.5214 38.9694 589.0231 32.3436 611.7334 44.8081 646.8333 76.1509 684.7968 85.8893 727.6510 70.3493 778.0490 3.7027 878.0050 9.5887 890.7086 3.3597 957.0120 12.9502 967.7677 2.2394 1014.5882 26.5352 1085.7782 64.1487 1101.5927 25.4348 1156.8700 224.7267 1182.0819 195.4189 1227.9406 61.1159 1247.3395 54.8614 1300.4290 1.3146 1317.6633 0.6223 1343.2374 2.5256 1369.2698 17.9230 1377.4951 55.8792 1426.4022 59.5082 1478.1160 17.3712 1490.4035 9.9777 1758.2679 1.8344 1849.5118 211.1526 1855.6156 351.8379 3018.0836 12.6205 3034.8236 11.8623 3101.9611 5.5195 3139.9318 2.6924 3169.5091 7.6853 3181.4104 13.1518 3683.4344 49.3209 3685.5154 47.2219 > 4.28483 GHz 0.41771 GHz 0.39812 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$