PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

trifluoromethane   1586 Trifluoromethane

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    #  Species Formula
  1576 B3O3HF2HB3O3F2
  1577 Lithium fluoride, trimerLi3F3
  1578 Lithium trifluoroberyllateLiBeF3
  1579 Boron trifluoride (Geo)BF3
  1580 Boron trifluorideBF3
  1581 Trifluoromethyl, cationCF3
  1582 TrifluoromethylCF3
  1583 Trifluoromethyl, anionCF3
  1584 Trifluoromethane, cationHCF3
  1585 Trifluoromethane (Geo)HCF3
  1586 Trifluoromethane HCF3
  1587 TrifluoroethyleneHC2F3
  1588 CF3CH2, cationC2H2F3
  1589 CH2F.CF2, cationC2H2F3
  1590 CF3CH2.C2H2F3
  1591 1,1,1-TrifluoroethaneC2H3F3
  1592 (Trifluoromethyl)-benzeneC7H5F3
  1593 TrifluoromethylbenzeneC7H5F3
  1594 Nitrogen trifluoride (Geo)NF3
  1595 Nitrogen trifluorideNF3
  1596 Trifluoroacetonitrile (Geo)C2NF3


ΔHf: -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