PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
furanr
761 Furan (Geo)
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REF: B. Bak, D. Christensen, W. B. Dixon, L. Hansen-Nygarrd, J. Rastrup-Anderson, M. Shottlander, J. Mol. Spectrosc., 9, 124 (1962).
PM7
Furan
GR=BCDH1962 <C2-O1> <> <C2-O1-C5> <C3-C2> <C3-C2-O1>
O 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.36200000 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.38603037 +1 106.6000000 +1 0.0000000 +0 1 2 0
C 1.36100000 +1 110.7000000 +1 0.0000000 +0 2 1 3
C 1.36588678 +1 110.2290370 +0 0.0000000 +0 3 1 2
H 1.06655324 +1 113.5230360 +1 180.0000000 +0 2 1 3
H 1.06352209 +1 113.3187236 +1 180.0000000 +0 3 1 2
H 1.07000956 +1 124.9638273 +1 180.0000000 +0 4 5 1
H 1.06888149 +1 125.2057532 +1 180.0000000 +0 5 4 1