PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
c2h6shr
2070 Thioethanol (Geo)
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REF: P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
PM7
Thioethanol
GR=WHSMC03 <> <><> <><><> <><><> <><><> <><><> <C-S><><> <S-H><H-S-C>
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.52172064 +1 0.0000000 +0 0.0000000 +0 1 0 0
H 1.09894718 +1 112.5044284 +1 0.0000000 +0 2 1 0
H 1.09898604 +1 112.4160911 +1 121.2312430 +1 2 1 3
H 1.09889234 +1 110.8065880 +1 -119.4228308 +1 2 1 3
H 1.10698184 +1 110.3807383 +1 61.8095574 +1 1 2 3
H 1.10701777 +1 110.3720888 +1 179.2141231 +1 1 2 3
S 1.82000000 +1 109.4166387 +1 -59.5037834 +1 1 2 3
H 1.32200000 +1 96.2000000 +1 179.7665997 +1 8 1 2