NIST 06181211493D 1 1.00000 -347.17116 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 16 17 0 0 0 0 0 0 0 0999 V2000 -1.6192 -1.1392 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4314 0.0120 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6339 1.1703 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 0.7530 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9516 1.4399 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1530 0.7399 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1619 -0.6752 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9695 -1.3859 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2695 -0.7099 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9617 -2.1685 -0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5212 0.0072 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9894 2.1965 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9611 2.5304 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0983 1.2809 0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1140 -1.2077 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9928 -2.4762 -0.1843 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 1 10 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 M CHG 1 1 -1 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2012-06-18 > B1205 > B3LYP/6-31G* > 1.2777 debye > -347.171156816 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 223.3408 1.1162 241.6719 0.0000 393.7759 4.4978 432.1137 4.8084 554.5990 0.5834 586.5801 0.0001 596.7960 0.4172 601.4794 3.3933 618.0389 0.0009 682.4865 31.5554 722.1291 55.1189 748.2366 0.0013 753.4928 0.1643 820.5219 0.1602 821.5986 0.0002 865.3483 4.2005 866.2439 7.4128 880.3070 0.1972 907.0264 0.0000 1027.4218 13.4068 1053.9761 10.3824 1071.2159 9.4010 1127.7387 0.1556 1165.9866 2.4325 1215.4809 0.0257 1253.0252 7.5836 1298.6579 54.5735 1362.0406 60.7799 1376.2916 5.2281 1451.9899 9.0935 1466.4284 2.0879 1506.8150 0.0788 1518.6851 0.1230 1586.7852 2.1024 1631.8339 3.0844 3100.9918 35.5750 3106.6016 4.3843 3125.5573 146.6735 3136.8118 44.5962 3147.1127 138.9921 3171.0222 111.0042 3182.1062 69.1720 > 3.86838 GHz 1.61922 GHz 1.14144 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$