PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
methyl n-butyl sulfone
2147 Methyl n-butyl sulfone
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ΔHf: -109.9 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
Methyl n-butyl sulfone
H=-109.87 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
H 1.09629808 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 6.67601274 +1 97.2719536 +1 0.0000000 +0 1 2 0
S 1.78565881 +1 32.9471349 +1 -55.0890196 +1 3 1 2
C 1.79842122 +1 103.9649394 +1 -0.2855625 +1 4 3 1
C 1.52996213 +1 111.2305184 +1 179.5985211 +1 5 4 3
C 1.53691437 +1 110.4003083 +1 179.7319937 +1 6 5 4
O 1.44722109 +1 107.5554977 +1 114.2912288 +1 4 3 5
O 1.44725046 +1 107.5677447 +1 131.2810264 +1 4 3 8
H 1.09631548 +1 107.4574243 +1 -100.3825152 +1 1 2 3
H 1.09528551 +1 107.3889006 +1 -115.3229993 +1 1 2 10
H 1.09430496 +1 94.4930687 +1 125.5792401 +1 3 1 4
H 1.09430474 +1 94.7146535 +1 109.1066819 +1 3 1 12
H 1.09993813 +1 143.3058444 +1 125.5380525 +1 3 1 13
H 1.10573844 +1 110.0245958 +1 121.4934830 +1 5 4 6
H 1.10552958 +1 110.0868806 +1 116.9108988 +1 5 4 15
H 1.11067487 +1 110.9303460 +1 121.3554077 +1 6 5 7
H 1.11068878 +1 110.9257083 +1 117.2907573 +1 6 5 17
H 1.10585751 +1 110.2270286 +1 -58.6093339 +1 7 6 5
H 1.10579804 +1 110.2299852 +1 116.7733448 +1 7 6 19