PM7 Accuracy

nitrogen trifluoride   1596 Nitrogen trifluoride

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    #  Species Formula
  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
  1595 Nitrogen trifluoride (Geo)NF3
  1596 Nitrogen trifluoride NF3
  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 acidHC2O2F3
  1606 B3O3F3B3O3F3


DHf: -31.6 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: 0.2 Debye,     REF: A. L. McClellan, "Tables of Experimental Dipole Moments," Freeman, San Francisco, 1963.
I.P.: 13.7 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
Nitrogen trifluoride
 I=13.73 IR=LLNBS82 D=.24 HR=JANAF86 H=-31.6 DR=MCC1963 S=62.33 CP=12.76
  N     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
 XX     1.36495796  1    0.0000000  0    0.0000000  0     1     0     0
 XX     1.00000000  0  120.0000000  0    0.0000000  0     2     1     0
  F     1.36495796  0  117.0472386  1  180.0000000  1     1     2     3
  F     1.36495796  0  117.0472386  0   60.0000000  0     1     2     3
  F     1.36495796  0  117.0472386  0  -60.0000000  0     1     2     3
 
   2  1    3    4
   3  2    4