PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
benzenesulfenic acid
2131 Benzenesulfenic acid
(Previous)
(Back)
(Next)
ΔHf: -8.1 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.
PM7
Benzenesulfenic acid
H=-8.1 HR=NIST
C -0.16743862 +1 0.08624856 +1 -0.24211969 +1
C 1.21681732 +1 0.00048650 +1 -0.10097215 +1
C 1.98823673 +1 1.16005498 +1 -0.14933538 +1
C 1.37737331 +1 2.40007781 +1 -0.32780316 +1
C -0.00841298 +1 2.48057099 +1 -0.45595428 +1
C -0.78597820 +1 1.32471481 +1 -0.41742550 +1
S -1.18557593 +1 -1.35110473 +1 -0.18643640 +1
O -0.04833908 +1 -2.57583042 +1 -0.39771842 +1
H 1.70627344 +1 -0.96395093 +1 0.05561078 +1
H 3.07028983 +1 1.09597300 +1 -0.04367194 +1
H 1.98238867 +1 3.30395386 +1 -0.36748672 +1
H -0.48618679 +1 3.44973825 +1 -0.58966954 +1
H -1.86705946 +1 1.40939728 +1 -0.52717066 +1
H 0.06429941 +1 -2.78666529 +1 -1.34591413 +1