PM7 Accuracy

trifluoromethyl, anion   1584 Trifluoromethyl, anion

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    #  Species Formula
  1574 Carbonyl fluorideCOF2
  1575 Carbonyl difluoride (Geo)COF2
  1576 MethoxydifluoroboraneH3BCOF2
  1577 B3O3HF2HB3O3F2
  1578 Lithium fluoride, trimerLi3F3
  1579 Lithium trifluoroberyllateLiBeF3
  1580 Boron trifluoride (Geo)BF3
  1581 Boron trifluorideBF3
  1582 Trifluoromethyl, cationCF3
  1583 TrifluoromethylCF3
  1584 Trifluoromethyl, anion CF3
  1585 Trifluoromethane, cationHCF3
  1586 Trifluoromethane (Geo)HCF3
  1587 TrifluoromethaneHCF3
  1588 TrifluoroethyleneHC2F3
  1589 CF3CH2, cationC2H2F3
  1590 CH2F.CF2, cationC2H2F3
  1591 CF3CH2.C2H2F3
  1592 1,1,1-TrifluoroethaneC2H3F3
  1593 (Trifluoromethyl)-benzeneC7H5F3
  1594 TrifluoromethylbenzeneC7H5F3


DHf: -163.4 kcal/mol,     REF: P. W. Harland, J. L. Franklin, J. Chem. Phys., 61, 1621 (1974).
  
 CHARGE=-1 SYMMETRY PM7
Trifluoromethyl, anion
 H=-163.4 HR=HF1974
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
 XX     1.36103657  1    0.0000000  0    0.0000000  0     1     0     0
 XX     1.00000000  0  120.0000000  0    0.0000000  0     2     1     0
  F     1.36103657  0  116.9635574  1  180.0000000  0     1     2     3
  F     1.36103657  0  116.9635574  0   60.0000000  0     1     2     3
  F     1.36103657  0  116.9635574  0  -60.0000000  0     1     2     3
 
   2  1    3    4