PM7 Accuracy

fluoromethane   1497 Fluoromethane

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    #  Species Formula
  1487 BFBF
  1488 BF (Geo)BF
  1489 BH2FH2BF
  1490 BH2F (Geo)H2BF
  1491 Fluoromethylidyne (Geo)CF
  1492 FluoromethylidyneCF
  1493 Fluoromethylene (Geo)HCF
  1494 Fluoromethyl, cationCH2F
  1495 Fluoromethyl, radicalCH2F
  1496 Fluoromethane (Geo)CH3F
  1497 Fluoromethane CH3F
  1498 Fluoroacetylene (Geo)HC2F
  1499 FluoroacetyleneHC2F
  1500 Fluoroethylene (Geo)C2H3F
  1501 FluoroethyleneC2H3F
  1502 CH3CHF, cationC2H4F
  1503 FluoroethaneC2H5F
  1504 Fluoroallene (Geo)C3H3F
  1505 2-FluoropropaneC3H7F
  1506 FluorobenzeneC6H5F
  1507 FluorocyclohexaneC6H11F


DHf: -56.8 kcal/mol,     REF: A. S. Rodgers, J. Chao, R. C. Wilhoit, B. J. Zwolinski, J. Phys. Chem. Ref. Data, 3, 117 (1974).
Dipole: 1.9 Debye,     REF: C. S. Wofsy, J. S. Muenter, W. Klemperer, J. Chem. Phys., 55, 2014 (1971).
I.P.: 13.3 eV,     REF: M. S. Banna, B. E. Mills, D. W. Davis, D. A. Shirley, J. Chem. Phys., 61, 4780 (1974).
  
 SYMMETRY PM7
Fluoromethane
 I=13.31 D=1.86 H=-56.8 DR=WMK1971 IR=BMDS1974 HR=RCWZ1974 S=53.27 CP=8.96
  F     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.36009949  1    0.0000000  0    0.0000000  0     1     0     0
  H     1.10483732  1  109.4686836  1    0.0000000  0     2     1     0
  H     1.10483732  0  109.4686836  0 -120.0000000  1     2     1     3
  H     1.10483732  0  109.4686836  0  120.0000000  1     2     1     3
 
   2  1    4    5
   3  2    4    5