Accuracy
cycloheptanone
658 Cycloheptanone
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Geometry predicted using PM7
ΔHf: -59.3 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.
Cycloheptanone
H=-59.3 HR=NIST
C -0.03123306 +1 -0.02269729 +1 0.01970787 +1
C -0.12355929 +1 1.27110897 +1 0.84080201 +1
C 0.73619258 +1 2.41411940 +1 0.28312989 +1
C 2.19745179 +1 2.03055298 +1 0.00474322 +1
C 2.63269021 +1 0.88256759 +1 0.88467514 +1
C 2.45220236 +1 -0.51187113 +1 0.32869283 +1
C 1.01887546 +1 -0.98804880 +1 0.58679189 +1
O 3.11647138 +1 1.06662903 +1 1.97246537 +1
H -1.01745896 +1 -0.52545235 +1 0.01123053 +1
H 0.19273607 +1 0.20717461 +1 -1.03761512 +1
H 0.16129943 +1 1.07351378 +1 1.89402006 +1
H -1.17771409 +1 1.60757930 +1 0.88616048 +1
H 0.71079765 +1 3.25817639 +1 1.00289955 +1
H 0.28164779 +1 2.80184597 +1 -0.64893305 +1
H 2.85307033 +1 2.90660700 +1 0.18865028 +1
H 2.32942038 +1 1.77266285 +1 -1.06206504 +1
H 3.17162503 +1 -1.20367650 +1 0.81373706 +1
H 2.68089475 +1 -0.53936037 +1 -0.75201187 +1
H 0.86134190 +1 -1.12178133 +1 1.67606265 +1
H 0.88177708 +1 -1.99303528 +1 0.14121679 +1