PM7 Accuracy

hexafluoroethane   1631 Hexafluoroethane

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    #  Species Formula
  1621 N,N,N',N'-Tetrafluoro-4-methyl-1,2-pentaneC6H12N2F4
  1622 1,1-Bis(difluoroamine)heptaneC7H14N2F4
  1623 PerfluoromethanolCOF4
  1624 Bis(fluoroxy)perfluoromethaneCO2F4
  1625 PentafluorobenzeneHC6F5
  1626 2,3,4,5,6-PentafluorotolueneC7H3F5
  1627 PentafluoromethylamineCNF5
  1628 PentafluoroguanidineCN3F5
  1629 PentafluorophenolHC6OF5
  1630 Hexafluoroethane (Geo)C2F6
  1631 Hexafluoroethane C2F6
  1632 PerfluorobutadieneC4F6
  1633 HexafluorobenzeneC6F6
  1634 HexafluorodimethylamineCN2F6
  1635 Dimethyl perfluoroether (Geo)C2OF6
  1636 Dimethyl perfluoroetherC2OF6
  1637 PerfluoroacetoneC3OF6
  1638 Hexafluoropentanedioic acid, dimethyl esterC7H6O4F6
  1639 Heptafluoromethane triamineCN3F7
  1640 Perfluoropropane (Geo)C3F8
  1641 PerfluoropropaneC3F8


DHf: -321.2 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).
I.P.: 14.6 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
Hexafluoroethane
 I=14.6 IR=LLNBS82 H=-321.2 HR=JANAF86 S=79.42 CP=25.50
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.57115363  1    0.0000000  0    0.0000000  0     1     0     0
  F     1.32526221  1  112.0880539  1    0.0000000  0     2     1     0
  F     1.32526221  1  112.0880539  1  120.0000000  1     2     1     3
  F     1.32526221  1  112.0880539  1 -120.0000000  1     2     1     3
  F     1.32526221  1  112.0880539  1   60.0000000  1     1     2     3
  F     1.32526221  1  112.0880539  1  180.0000000  1     1     2     3
  F     1.32526221  1  112.0880539  1  -60.0000000  1     1     2     3
 
   3  1    4    5    6    7    8
   3  2    4    5    6    7    8