PM7 Accuracy

bromotrifluoromethane   4165 Bromotrifluoromethane

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    #  Species Formula
  4155 Li(+)(H2O)5.BrH10LiO5Br
  4156 Li(+)(H2O)5.Br (Geo)H10LiO5Br
  4157 Bromine fluoride (Geo)FBr
  4158 Bromine fluorideFBr
  4159 Perbromyl fluoride (Geo)O3FBr
  4160 BromodifluoroboraneBF2Br
  4161 BromodifluoromethaneHCF2Br
  4162 1-Bromo-1,1-difluoroethaneC2H3F2Br
  4163 Bromine trifluoride (Geo)F3Br
  4164 Bromine trifluorideF3Br
  4165 Bromotrifluoromethane CF3Br
  4166 Trifluorobromomethane (Geo)CF3Br
  4167 1-Bromo-2,2,2-trifluoroethaneC2H2F3Br
  4168 Bromine pentafluoride (Geo)F5Br
  4169 Bromine pentafluorideF5Br
  4170 BromopentafluorobenzeneC6F5Br
  4171 Neon bromide anion (Geo)NeBr
  4172 Sodium bromide (Geo)NaBr
  4173 Sodium bromideNaBr
  4174 Magnesium bromideMgBr
  4175 Magnesium bromide (Geo)MgBr


DHf: -155.1 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: 0.6 Debye,     REF: A. P. Cox, G. Duxbury, J. A. Hardy, Y. Kawashima J. Chem. Soc. Faraday 2 76, 339 (1980).
I.P.: 12.1 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
Bromotrifluoromethane
 H=-155.1 HR=JANAF86 I=12.1 IR=LLNBS82 D=0.65 DR=CDHK1980
 Br     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.93848759  1    0.0000000  0    0.0000000  0     1     0     0
  F     1.32199471  1  111.6443364  1    0.0000000  0     2     1     0
  F     1.32199471  1  111.6443364  1  120.0000000  1     2     1     3
  F     1.32199471  1  111.6443364  1 -120.0000000  1     2     1     3
 
   3  1    4    5
   3  2    4    5