Accuracy

pentachlorophenol   1816 Pentachlorophenol

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

    

    #  Species Formula
  1806 1,2,2,2-TetrachloroethaneC2H2Cl4
  1807 1,2,3,4-TetrachlorobenzeneC6H2Cl4
  1808 1,2,3,5-TetrachlorobenzeneC6H2Cl4
  1809 1,2,4,5-TetrachlorobenzeneC6H2Cl4
  1810 Trichloroacetyl chlorideC2O2Cl4
  1811 2,3,5,6-Tetrachloro-1,4-benzoquinoneC6O2Cl4
  1812 2,3,5,6-Tetrachloro-1,4-benzoquinone (Geo)C6O2Cl4
  1813 SOCl4OSCl4
  1814 PentachloroethaneHC2Cl5
  1815 PentachlorobenzeneHC6Cl5
  1816 Pentachlorophenol HC6OCl5
  1817 Hexachloroethane (Geo)C2Cl6
  1818 HexachloroethaneC2Cl6
  1819 Hexachlorobenzene (Geo)C6Cl6
  1820 HexachlorobenzeneC6Cl6
  1821 gamma HexachlorocyclohexaneC6H6Cl6
  1822 Hexachloro-1,3,5,2,4,6-triazatriphosphorineN3P3Cl6
  1823 Hydrogen bromide, cationHBr
  1824 Hydrogen bromide (Geo)HBr
  1825 Hydrogen bromideHBr
  1826 BromomethaneCH3Br


ΔHf: -53.8 kcal/mol,     REF: P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
  

Pentachlorophenol
 H=-53.8 HR=WHSMC03
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.40605114 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.38706354 +1  119.6890000 +1    0.0000000 +0     2     1     0
  C     1.39507026 +1  120.4719655 +1   -0.0583122 +1     3     2     1
  C     1.39038743 +1  119.8829722 +1   -0.0286007 +1     4     3     2
  C     1.39075673 +1  120.2455638 +1    0.0486032 +1     5     4     3
 Cl     1.68782659 +1  118.9750062 +1  179.9831368 +1     2     1     3
 Cl     1.69205696 +1  119.6760212 +1  179.9913815 +1     3     2     4
 Cl     1.69296259 +1  119.9953577 +1  179.9864680 +1     4     3     5
 Cl     1.69219183 +1  120.0726769 +1 -179.9853470 +1     5     4     6
 Cl     1.69418201 +1  120.6769177 +1 -179.9634368 +1     6     5     4
  O     1.34493355 +1  115.3901141 +1 -179.9690476 +1     1     2     3
  H     0.99840405 +1  113.2136941 +1 -179.9993729 +1    12     1     2