PM7 Accuracy

pentachlorobenzene   2634 Pentachlorobenzene

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    #  Species Formula
  2624 Silicon tetrachloride (Geo)SiCl4
  2625 Silicon tetrachlorideSiCl4
  2626 SiCl4N2 (JEPCOW) (Geo)C10H10N2SiCl4
  2627 SiCl4N2 (JEPCOW)C10H10N2SiCl4
  2628 Si2Cl6H2N (GILQEX) (Geo)CH5NSi2Cl4
  2629 Si2Cl6H2N (GILQEX)CH5NSi2Cl4
  2630 Phosphorus tetrachloridePCl4
  2631 Sulfur tetrachlorideSCl4
  2632 SOCl4OSCl4
  2633 PentachloroethaneHC2Cl5
  2634 Pentachlorobenzene HC6Cl5
  2635 PentachlorophenolHC6OCl5
  2636 Silicon pentachloride, anionSiCl5
  2637 Phosphorus pentachloride (Geo)PCl5
  2638 Phosphorus pentachloridePCl5
  2639 Sulfur pentachlorideSCl5
  2640 Be(II)2Cl6(2-) (EQUNUZ) (Geo)Be2Cl6
  2641 Be(II)2Cl6(2-) (EQUNUZ)Be2Cl6
  2642 Hexachloroethane (Geo)C2Cl6
  2643 HexachloroethaneC2Cl6
  2644 Hexachlorobenzene (Geo)C6Cl6


DHf: -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 PM7
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