Accuracy

pentachlorobenzene   1815 Pentachlorobenzene

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    #  Species Formula
  1805 1,1,2,2-TetrachloroethaneC2H2Cl4
  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 Pentachlorobenzene HC6Cl5
  1816 PentachlorophenolHC6OCl5
  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


ΔHf: -9.6 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.
  
 SHIFT=5
Pentachlorobenzene
 H=-9.56 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39215926 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39117962 +1  121.2621363 +1    0.0000000 +0     2     1     0
  C     1.39102191 +1  118.4258110 +1    0.0522708 +1     3     2     1
  C     1.39238793 +1  121.2128637 +1    0.0051026 +1     4     3     2
  C     1.39293092 +1  119.5430160 +1   -0.0133356 +1     1     2     3
 Cl     1.69169275 +1  120.2772255 +1  179.9797502 +1     1     2     3
 Cl     1.69224955 +1  119.9936852 +1  179.9999059 +1     6     1     2
 Cl     1.69542315 +1  118.3058965 +1  179.9891675 +1     4     3     2
 Cl     1.69198720 +1  120.2218814 +1  179.9736498 +1     5     4     3
 Cl     1.69565900 +1  120.4642944 +1  179.9847917 +1     2     1     6
  H     1.09586568 +1  120.7465970 +1 -179.9807356 +1     3     2     1