PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
thiophener
2080 Thiophene (Geo)
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REF: B. Bak, D. Christensen, L. Hansen-Nygarrd, J. Rastrup-Anderson, J. Mol. Spectrosc., 7, 58 (1961).
SYMMETRY PM7
Thiophene
GR=BCHR1961 <C-S> <C-C-S> <C3-C2> <C-C-C>
S 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.71400000 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.71400000 +0 92.2000000 +1 0.0000000 +0 1 2 0
C 1.37000000 +1 111.5000000 +1 0.0000000 +0 2 1 3
C 1.36676623 +1 111.7163652 +1 0.0000000 +0 3 1 2
H 1.07679636 +1 122.2747460 +1 180.0000000 +0 2 1 3
H 1.07744769 +1 122.0628828 +1 180.0000000 +0 3 1 2
H 1.07801872 +1 122.4991993 +1 180.0000000 +0 4 5 1
H 1.07814514 +1 122.4567331 +1 180.0000000 +0 5 4 1