PM7 Accuracy

perfluoromethanol   1623 Perfluoromethanol

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

   

    #  Species Formula
  1613 Carbon tetrafluorideCF4
  1614 Carbon tetrafluoride (Geo)CF4
  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 Perfluoromethanol COF4
  1624 Bis(fluoroxy)perfluoromethaneCO2F4
  1625 PentafluorobenzeneHC6F5
  1626 2,3,4,5,6-PentafluorotolueneC7H3F5
  1627 PentafluoromethylamineCNF5
  1628 PentafluoroguanidineCN3F5
  1629 PentafluorophenolHC6OF5
  1630 Hexafluoroethane (Geo)C2F6
  1631 HexafluoroethaneC2F6
  1632 PerfluorobutadieneC4F6
  1633 HexafluorobenzeneC6F6


DHf: -182.8 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.
  
 PM7
Perfluoromethanol
 H=-182.8 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  O     1.39325431  1    0.0000000  0    0.0000000  0     1     0     0
  F     1.32270798  1  108.4591183  1    0.0000000  0     1     2     0
  F     1.32475676  1  112.4436146  1 -119.6503831  1     1     2     3
  F     1.32478912  1  112.4140412  1  119.6082971  1     1     2     3
  F     1.43462355  1  105.6219784  1  179.9884251  1     2     1     3