PM7 Accuracy

1,1,1-trifluoroethane   1592 1,1,1-Trifluoroethane

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    #  Species Formula
  1582 Trifluoromethyl, cationCF3
  1583 TrifluoromethylCF3
  1584 Trifluoromethyl, anionCF3
  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-Trifluoroethane C2H3F3
  1593 (Trifluoromethyl)-benzeneC7H5F3
  1594 TrifluoromethylbenzeneC7H5F3
  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


DHf: -178.9 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.: 13.8 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
1,1,1-Trifluoroethane
 I=13.8 IR=LLNBS82 D=2.32 H=-178.9 HR=NIST DR=MCC1963 S=66.9 CP=18.69
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.51207844  1    0.0000000  0    0.0000000  0     1     0     0
  F     1.33389377  1  114.2727878  1    0.0000000  0     2     1     0
  F     1.33389377  0  114.2727878  0  120.0000000  0     2     1     3
  F     1.33389377  0  114.2727878  0 -120.0000000  0     2     1     3
  H     1.10242490  1  111.8503228  1   60.0000000  0     1     2     3
  H     1.10242490  0  111.8503228  0  180.0000000  0     1     2     3
  H     1.10242490  0  111.8503228  0  -60.0000000  0     1     2     3
 
   3  1    4    5
   6  1    7    8
   3  2    4    5
   6  2    7    8