PM7 Accuracy

pentafluorobenzene   1625 Pentafluorobenzene

(Previous)     (Back)     (Next)         Geometry predicted using PM7

   

    #  Species Formula
  1615 Tetrafluoroethylene (Geo)C2F4
  1616 TetrafluoroethyleneC2F4
  1617 1,2,4,5-TetrafluorobenzeneC6H2F4
  1618 1-Fluoro-3-(trifluoro-methyl)benzeneC7H4F4
  1619 TetrafluorohydrazineN2F4
  1620 N,N,N',N'-tetrafluoro-1,1-cyclohexanediamineC6H10N2F4
  1621 N,N,N',N'-Tetrafluoro-4-methyl-1,2-pentaneC6H12N2F4
  1622 1,1-Bis(difluoroamine)heptaneC7H14N2F4
  1623 PerfluoromethanolCOF4
  1624 Bis(fluoroxy)perfluoromethaneCO2F4
  1625 Pentafluorobenzene HC6F5
  1626 2,3,4,5,6-PentafluorotolueneC7H3F5
  1627 PentafluoromethylamineCNF5
  1628 PentafluoroguanidineCN3F5
  1629 PentafluorophenolHC6OF5
  1630 Hexafluoroethane (Geo)C2F6
  1631 HexafluoroethaneC2F6
  1632 PerfluorobutadieneC4F6
  1633 HexafluorobenzeneC6F6
  1634 HexafluorodimethylamineCN2F6
  1635 Dimethyl perfluoroether (Geo)C2OF6


DHf: -192.5 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 9.8 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.
  
 PM7
Pentafluorobenzene
 H=-192.5 HR=C&P1970 I=9.75 IR=LLNBS82
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.39367134  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39993280  1  121.6728581  1    0.0000000  0     2     1     0
  C     1.39753511  1  119.5159262  1    0.0000000  0     3     2     1
  C     1.39747077  1  119.7243869  1    0.0000000  0     4     3     2
  C     1.39997488  1  119.5619194  1    0.0000000  0     5     4     3
  H     1.09362007  1  121.1251811  1  180.0000000  0     1     6     5
  F     1.31716978  1  120.3222097  1  180.0000000  0     5     6     1
  F     1.31849071  1  119.6412653  1  180.0000000  0     2     1     6
  F     1.31840148  1  119.6825040  1  180.0000000  0     6     1     2
  F     1.31717282  1  120.3620004  1  180.0000000  0     3     2     1
  F     1.31600021  1  120.1150657  1  180.0000000  0     4     3     2