PM7 Accuracy

trifluoromethane   1587 Trifluoromethane

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    #  Species Formula
  1577 B3O3HF2HB3O3F2
  1578 Lithium fluoride, trimerLi3F3
  1579 Lithium trifluoroberyllateLiBeF3
  1580 Boron trifluoride (Geo)BF3
  1581 Boron trifluorideBF3
  1582 Trifluoromethyl, cationCF3
  1583 TrifluoromethylCF3
  1584 Trifluoromethyl, anionCF3
  1585 Trifluoromethane, cationHCF3
  1586 Trifluoromethane (Geo)HCF3
  1587 Trifluoromethane HCF3
  1588 TrifluoroethyleneHC2F3
  1589 CF3CH2, cationC2H2F3
  1590 CH2F.CF2, cationC2H2F3
  1591 CF3CH2.C2H2F3
  1592 1,1,1-TrifluoroethaneC2H3F3
  1593 (Trifluoromethyl)-benzeneC7H5F3
  1594 TrifluoromethylbenzeneC7H5F3
  1595 Nitrogen trifluoride (Geo)NF3
  1596 Nitrogen trifluorideNF3
  1597 Trifluoroacetonitrile (Geo)C2NF3


DHf: -166.3 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 1.6 Debye,     REF: C. S. Wofsy, J. S. Muenter, W. Klemperer, J. Chem. Phys., 55, 2014 (1971).
I.P.: 14.8 eV,     REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
  
 SYMMETRY PM7
Trifluoromethane
 I=14.8 IR=LLNBS82 D=1.65 HR=C&P1970 H=-166.3 DR=WMK1971
  H     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.13432926  1    0.0000000  0    0.0000000  0     1     0     0
  F     1.33420501  1  114.0912247  1    0.0000000  0     2     1     0
  F     1.33420501  0  114.0537694  1 -119.9794618  1     2     1     3
  F     1.33420501  0  114.0861652  1  120.0261229  1     2     1     3
 
   3  1    4    5