PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
acetoner
753 Acetone (Geo)
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REF: R. Nelson, L. Pierce, J. Mol. Spectrosc. 18, 344 (1965).
PM7
Acetone
<C=O> <C-C> <C-C=O> GR=RNLP1965
O 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.22200000 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.50700000 +1 121.4000000 +1 0.0000000 +0 2 1 0
C 1.49767260 +1 121.5622671 +1 179.9267933 +1 2 1 3
H 1.10073585 +1 110.9714686 +1 -24.3276749 +1 3 2 1
H 1.09927170 +1 110.3905406 +1 93.7211368 +1 3 2 1
H 1.09467481 +1 112.8080047 +1 -145.5774418 +1 3 2 1
H 1.10116398 +1 111.1260321 +1 -19.2251596 +1 4 2 1
H 1.09935182 +1 110.5967860 +1 99.1555034 +1 4 2 1
H 1.09562869 +1 112.5776207 +1 -140.2754350 +1 4 2 1