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pentachlorobenzene   2631 Pentachlorobenzene

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    #  Species Formula
  2621 Silicon tetrachloride (Geo)SiCl4
  2622 Silicon tetrachlorideSiCl4
  2623 SiCl4N2 (JEPCOW) (Geo)C10H10N2SiCl4
  2624 SiCl4N2 (JEPCOW)C10H10N2SiCl4
  2625 Si2Cl6H2N (GILQEX) (Geo)CH5NSi2Cl4
  2626 Si2Cl6H2N (GILQEX)CH5NSi2Cl4
  2627 Phosphorus tetrachloridePCl4
  2628 Sulfur tetrachlorideSCl4
  2629 SOCl4OSCl4
  2630 PentachloroethaneHC2Cl5
  2631 Pentachlorobenzene HC6Cl5
  2632 PentachlorophenolHC6OCl5
  2633 Silicon pentachloride, anionSiCl5
  2634 Phosphorus pentachloride (Geo)PCl5
  2635 Phosphorus pentachloridePCl5
  2636 Sulfur pentachlorideSCl5
  2637 Be(II)2Cl6(2-) (EQUNUZ) (Geo)Be2Cl6
  2638 Be(II)2Cl6(2-) (EQUNUZ)Be2Cl6
  2639 Hexachloroethane (Geo)C2Cl6
  2640 HexachloroethaneC2Cl6
  2641 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