Accuracy
pentachlorobenzene
2631 Pentachlorobenzene
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Geometry predicted using PM7
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