NIST 07081514353D 1 1.00000 -393.80567 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 13 13 0 0 0 0 0 0 0 0999 V2000 4.2649 2.6069 3.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0127 1.4999 3.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0263 3.7934 3.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4147 1.7379 3.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4744 3.2715 3.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1950 3.7952 2.7540 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1192 3.6665 4.9449 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2226 2.6689 2.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6709 0.5251 2.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 4.0782 4.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9701 4.6863 3.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5863 1.2724 4.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2005 1.3842 2.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 3 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. > 2015-07-08 > 77613-68-4 > B3LYP/6-31G* > 2.0503 debye > -393.805674120 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 67.7377 1.1949 318.7479 0.0135 385.6732 0.5068 394.3244 4.5788 447.4438 2.8379 494.4945 5.8272 639.1465 2.1651 687.3176 27.3768 783.4852 4.1793 803.4201 3.8571 924.7924 71.0644 946.7908 0.0901 969.4887 15.4818 977.9810 0.9418 985.8775 0.0731 1096.2281 20.8638 1135.9327 16.5065 1152.4677 2.4030 1184.7721 89.4314 1208.5294 23.5561 1295.0870 86.2585 1311.3563 12.0819 1376.3943 73.5400 1391.5203 0.4418 1495.5008 6.0262 1504.7552 2.2760 1700.7229 1.0800 3054.5602 23.0914 3056.4527 12.5050 3099.5234 8.6724 3099.6723 15.2417 3205.1144 4.7737 3227.3070 19.5470 > 4.44553 GHz 2.36605 GHz 2.20138 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$