NIST 08101209293D 1 1.00000 -682.60898 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 6.3215 1.9145 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8443 0.6640 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9463 2.0530 -0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9990 -0.4449 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6187 -0.2973 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5640 -1.7726 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0933 0.9475 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3714 3.3877 -1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9068 -2.7867 0.4303 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1461 3.5816 -0.5524 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2353 3.4817 -2.4290 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1552 4.4143 -0.6939 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9715 2.7782 -0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9133 0.5468 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 -1.1697 -0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6669 -1.7855 0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0261 1.0723 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 3 8 1 0 4 6 1 0 6 9 2 0 8 10 1 0 8 11 1 0 8 12 1 0 1 2 1 0 2 4 2 0 4 5 1 0 5 7 2 0 7 3 1 0 1 3 2 0 1 13 1 0 2 14 1 0 5 15 1 0 6 16 1 0 7 17 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. > 2012-08-10 > 455-19-6 > B3LYP/6-31G* > 1.6804 debye > -682.608976961 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 19.6754 0.5039 73.0145 2.9333 147.0864 4.5044 150.0660 4.9049 236.7762 2.3176 240.6779 3.6577 295.7878 7.1638 374.4256 2.2311 398.2072 1.7561 422.2800 0.7020 494.0454 0.9682 510.5142 9.8661 573.7224 0.0544 597.1613 8.2961 645.0751 0.2425 678.4726 1.3325 742.2219 3.0204 761.8483 30.6495 852.6674 43.8437 854.0085 44.4582 868.6826 6.1095 975.4208 0.7477 992.4795 0.0395 1034.7409 8.9671 1035.1949 12.2077 1088.5792 104.2656 1135.3114 30.5961 1191.2586 244.9505 1201.9901 32.3779 1217.0156 165.3713 1235.2657 61.8779 1336.8475 205.7950 1344.1001 150.4384 1367.2054 16.1808 1431.8897 23.8216 1465.2148 13.2184 1556.5562 19.5200 1634.4973 7.4057 1673.8229 5.6232 1804.4653 218.2582 2919.3744 129.1607 3188.8097 6.8723 3216.3428 0.3424 3228.9250 4.2405 3229.8864 1.2137 > 2.65423 GHz 0.46138 GHz 0.42250 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$