PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ch3scl
2462 CH3SCl
(Previous)
(Back)
(Next)
ΔHf: -10.1 kcal/mol, REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
PM7
CH3SCl
H=-10.1 HR=PW91D
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 1.80249573 +1 0.0000000 +0 0.0000000 +0 1 0 0
Cl 2.04064641 +1 100.7062356 +1 0.0000000 +0 2 1 0
H 1.09877710 +1 112.7306617 +1 -61.9957706 +1 1 2 3
H 1.09884347 +1 112.7264655 +1 122.1619921 +1 1 2 4
H 1.10048451 +1 108.7183867 +1 118.9022807 +1 1 2 5