PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
diphenyl sulfide
2106 Diphenyl sulfide
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ΔHf: 55.3 kcal/mol, REF: P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
PM7
Diphenyl sulfide
HR=WHSMC03 H=55.3
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 1.76952562 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.76967042 +1 115.7549966 +1 0.0000000 +0 2 1 0
C 1.38886185 +1 127.8648689 +1 -0.2451477 +1 3 2 1
C 1.39634375 +1 120.0599405 +1 179.9961897 +1 4 3 2
C 1.39082134 +1 120.3165644 +1 0.0075412 +1 5 4 3
C 1.39566715 +1 119.6035186 +1 -0.0000548 +1 6 5 4
C 1.39069452 +1 120.3257261 +1 -0.0029868 +1 7 6 5
C 1.40179168 +1 112.2686420 +1 179.8699211 +1 1 2 3
C 1.39077969 +1 119.9158057 +1 179.9810368 +1 9 1 2
C 1.39563703 +1 120.3191125 +1 -0.0076211 +1 10 9 1
C 1.39082759 +1 119.5987186 +1 -0.0072407 +1 11 10 9
C 1.38888062 +1 127.9596134 +1 179.9426848 +1 1 2 9
H 1.09069331 +1 121.7643222 +1 179.9724990 +1 4 3 5
H 1.08897093 +1 119.5865298 +1 179.9974827 +1 5 4 6
H 1.08764577 +1 120.3174763 +1 -179.9993333 +1 6 5 7
H 1.08897523 +1 119.8473893 +1 -179.9982922 +1 7 6 8
H 1.09217705 +1 118.8038508 +1 -179.9936748 +1 8 7 6
H 1.09225278 +1 121.3273413 +1 179.9938139 +1 9 1 10
H 1.08892419 +1 119.8130442 +1 -179.9982602 +1 10 9 11
H 1.08760986 +1 120.0832988 +1 -179.9987455 +1 11 10 12
H 1.08901202 +1 120.0964053 +1 -179.9952503 +1 12 11 10
H 1.09073819 +1 121.7385580 +1 -0.0037193 +1 13 1 2