Accuracy

1,2,4,5-tetrachlorobenzene   1809 1,2,4,5-Tetrachlorobenzene

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

    

    #  Species Formula
  1799 Phosphorus oxychloride (Geo)OPCl3
  1800 SOCl3OSCl3
  1801 Carbon tetrachlorideCCl4
  1802 Carbon tetrachloride (Geo)CCl4
  1803 Tetrachloroethylene (Geo)C2Cl4
  1804 TetrachloroethyleneC2Cl4
  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-Tetrachlorobenzene C6H2Cl4
  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 PentachlorophenolHC6OCl5
  1817 Hexachloroethane (Geo)C2Cl6
  1818 HexachloroethaneC2Cl6
  1819 Hexachlorobenzene (Geo)C6Cl6


ΔHf: -7.8 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.
  

1,2,4,5-Tetrachlorobenzene
 H=-7.796 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39148653 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39128091 +1  118.3383047 +1    0.0000000 +0     2     1     0
  C     1.39147455 +1  120.8024119 +1    0.0051393 +1     3     2     1
  C     1.39149245 +1  120.8910831 +1    0.0036969 +1     4     3     2
  C     1.39145034 +1  120.8291619 +1   -0.0026616 +1     1     2     3
 Cl     1.69633784 +1  118.4518246 +1  179.9950755 +1     1     2     3
 Cl     1.69662001 +1  120.7218495 +1  179.9956128 +1     6     1     2
 Cl     1.69626241 +1  118.4585305 +1 -179.9986402 +1     3     2     1
 Cl     1.69680894 +1  120.6969713 +1  179.9999306 +1     4     3     2
  H     1.09532601 +1  120.7527060 +1 -179.9985652 +1     2     1     6
  H     1.09516883 +1  120.8751104 +1  179.9984196 +1     5     4     3