PM7 Accuracy

trifluoroacetonitrile   1598 Trifluoroacetonitrile

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    #  Species Formula
  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
  1598 Trifluoroacetonitrile C2NF3
  1599 TrifluoromethylisocyanideC2NF3
  1600 Trimethyamine-Boron trifluorideH9BC3NF3
  1601 BF3OH, anion (Geo)HBOF3
  1602 (CH3)2O-BF3H6BC2OF3
  1603 (CH3CH2)2O-BF3H10BC4OF3
  1604 F3NONOF3
  1605 Trifluoroacetic acidHC2O2F3
  1606 B3O3F3B3O3F3
  1607 Be(II)F4(2-) (KIPPEE) (Geo)BeF4
  1608 Be(II)F4(2-) (KIPPEE)BeF4


DHf: -118.4 kcal/mol,     REF: M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Dipole: 1.3 Debye,     REF: P. B. Foreman, K. R. Chien, J. R. Williams, S. G. Kukolich, J. Mol. Spectrosc. 52, 251 (1974).
  
 SYMMETRY PM7
Trifluoroacetonitrile
 D=1.26 H=-118.4 HR=JANAF86 DR=FCWK1974 S=71.24 CP=18.62
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.46923532  1    0.0000000  0    0.0000000  0     1     0     0
  F     1.33106619  1  113.0819303  1    0.0000000  0     2     1     0
  F     1.33106619  0  113.0819303  0  120.0000000  0     2     1     3
  F     1.33106619  0  113.0819303  0 -120.0000000  0     2     1     3
  N     1.15230674  1  180.0000000  0    0.0000000  0     1     2     3
 
   2  1    3    4
   3  2    4