PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
1-iodo-2-propanone
5847 1-Iodo-2-propanone
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ΔHf: -31.2 kcal/mol, REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
PM7
1-Iodo-2-propanone
H=-31.2 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
H 1.10051779 +1 0.0000000 +0 0.0000000 +0 1 0 0
H 1.10559365 +1 108.1165417 +1 0.0000000 +0 1 2 0
C 1.51045444 +1 111.9580009 +1 -122.5297974 +1 1 2 3
I 2.15916577 +1 107.5242886 +1 -122.2462933 +1 1 2 4
H 2.18731068 +1 90.8948042 +1 -46.9432599 +1 4 1 2
H 1.77517057 +1 64.6059914 +1 147.2705197 +1 6 4 1
C 1.09447246 +1 38.5189016 +1 33.1964851 +1 6 4 7
H 1.10313187 +1 107.5314363 +1 122.9768367 +1 8 6 4
O 1.20494951 +1 119.9997228 +1 178.4223916 +1 4 1 6