Accuracy
diphenyl sulfide
1505 Diphenyl sulfide
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Geometry predicted using PM7
ΔHf: 55.3 kcal/mol, REF: P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
PM6-D3H4 PRECISE
Diphenyl sulfide
HR=WHSMC03 H=55.3
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 1.76057597 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.76049270 +1 104.9098230 +1 0.0000000 +0 2 1 0
C 1.39303491 +1 121.7640963 +1 -37.0868837 +1 3 2 1
C 1.39504184 +1 119.0710762 +1 -177.0675219 +1 4 3 2
C 1.39575523 +1 120.1846772 +1 0.3704448 +1 5 4 3
C 1.39541939 +1 120.0912323 +1 -0.1829756 +1 6 5 4
C 1.39567862 +1 120.2382731 +1 -0.2539825 +1 7 6 5
C 1.39378367 +1 116.8279318 +1 144.2149079 +1 1 2 3
C 1.39576816 +1 118.9715001 +1 176.6888016 +1 9 1 2
C 1.39536771 +1 120.2333891 +1 0.4938656 +1 10 9 1
C 1.39582791 +1 120.0997054 +1 -0.2410536 +1 11 10 9
C 1.39311586 +1 121.6554936 +1 177.0051432 +1 1 2 9
H 1.08883677 +1 121.0279014 +1 179.8431301 +1 4 3 5
H 1.08685827 +1 119.8118152 +1 179.7227283 +1 5 4 6
H 1.08655580 +1 119.9529008 +1 179.9714478 +1 6 5 7
H 1.08695545 +1 119.9995683 +1 -179.7643129 +1 7 6 8
H 1.08855117 +1 119.7826435 +1 -179.3775780 +1 8 7 6
H 1.08857319 +1 121.2366971 +1 179.8699132 +1 9 1 10
H 1.08695089 +1 119.7631804 +1 179.7625587 +1 10 9 11
H 1.08659067 +1 119.9545617 +1 -179.9793550 +1 11 10 12
H 1.08685600 +1 120.0023597 +1 -179.9166993 +1 12 11 10
H 1.08884595 +1 121.0069937 +1 2.8962085 +1 13 1 2