PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

pentachlorobenzene   2632 Pentachlorobenzene

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    #  Species Formula
  2622 Silicon tetrachloride (Geo)SiCl4
  2623 Silicon tetrachlorideSiCl4
  2624 SiCl4N2 (JEPCOW) (Geo)C10H10N2SiCl4
  2625 SiCl4N2 (JEPCOW)C10H10N2SiCl4
  2626 Si2Cl6H2N (GILQEX) (Geo)CH5NSi2Cl4
  2627 Si2Cl6H2N (GILQEX)CH5NSi2Cl4
  2628 Phosphorus tetrachloridePCl4
  2629 Sulfur tetrachlorideSCl4
  2630 SOCl4OSCl4
  2631 PentachloroethaneHC2Cl5
  2632 Pentachlorobenzene HC6Cl5
  2633 PentachlorophenolHC6OCl5
  2634 Silicon pentachloride, anionSiCl5
  2635 Phosphorus pentachloride (Geo)PCl5
  2636 Phosphorus pentachloridePCl5
  2637 Sulfur pentachlorideSCl5
  2638 Be(II)2Cl6(2-) (EQUNUZ) (Geo)Be2Cl6
  2639 Be(II)2Cl6(2-) (EQUNUZ)Be2Cl6
  2640 Hexachloroethane (Geo)C2Cl6
  2641 HexachloroethaneC2Cl6
  2642 Hexachlorobenzene (Geo)C6Cl6


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 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