PM7 Accuracy

trifluoroacetic acid   1605 Trifluoroacetic acid

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    #  Species Formula
  1595 Nitrogen trifluoride (Geo)NF3
  1596 Nitrogen trifluorideNF3
  1597 Trifluoroacetonitrile (Geo)C2NF3
  1598 TrifluoroacetonitrileC2NF3
  1599 TrifluoromethylisocyanideC2NF3
  1600 Trimethyamine-Boron trifluorideH9BC3NF3
  1601 BF3OH, anion (Geo)HBOF3
  1602 (CH3)2O-BF3H6BC2OF3
  1603 (CH3CH2)2O-BF3H10BC4OF3
  1604 F3NONOF3
  1605 Trifluoroacetic acid HC2O2F3
  1606 B3O3F3B3O3F3
  1607 Be(II)F4(2-) (KIPPEE) (Geo)BeF4
  1608 Be(II)F4(2-) (KIPPEE)BeF4
  1609 Fluoroboric acid anion (Geo)BF4
  1610 Fluoroboric acid anionBF4
  1611 B2F4 (Geo)B2F4
  1612 TetrafluorodiboraneB2F4
  1613 Carbon tetrafluorideCF4
  1614 Carbon tetrafluoride (Geo)CF4
  1615 Tetrafluoroethylene (Geo)C2F4


DHf: -243.0 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dipole: 2.3 Debye,     REF: A. L. McClellan, "Tables of Experimental Dipole Moments," Freeman, San Francisco, 1963.
I.P.: 12.0 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.
  
 PM7
Trifluoroacetic acid
 D=2.28 H=-243 HR=NIST I=12.0 IR=LLNBS82 DR=MCC1963
  C     0.02563984  1  -0.00719613  1  -0.01154890  1
  C     1.56942582  1  -0.00118707  1  -0.00241598  1
  F     2.07720464  1   1.22429720  1  -0.00315453  1
  F     2.07751882  1  -0.61657611  1   1.05745887  1
  F     2.06735867  1  -0.61519217  1  -1.06764140  1
  O    -0.67262704  1  -0.49080775  1  -0.84811781  1
  O    -0.38406944  1   0.63037255  1   1.09354518  1
  H    -1.37578028  1   0.68126898  1   1.18990752  1