Accuracy

cycloheptanone    796 Cycloheptanone

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    #  Species Formula
   786 m-CresolC7H8O
   787 o-CresolC7H8O
   788 p-CresolC7H8O
   789 2-Methyl-5-hexen-3-yn-2-olC7H10O
   790 2-NorbornanoneC7H10O
   791 cis-2,3-Epoxybicyclo[2.2.1]heptaneC7H10O
   792 Norbornan-7-oneC7H10O
   793 1-Methoxy cyclohexeneC7H12O
   794 Bicyclo[2.2.1]heptan-7-olC7H12O
   795 cis-1,2-EpoxycycloheptaneC7H12O
   796 Cycloheptanone C7H12O
   797 2,4-Dimethyl 3-pentanoneC7H14O
   798 2-Methyl cis-cyclohexanolC7H14O
   799 3,3-Dimethyl-2-pentanoneC7H14O
   800 4-HeptanoneC7H14O
   801 HeptanalC7H14O
   802 t-Butyl ethyl ketoneC7H14O
   803 n-HeptanolC7H16O
   804 t-Butyl isopropyl etherC7H16O
   805 BenzofuranC8H6O
   806 1,3-Dihydro isobenzofuranC8H8O


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.
  
 PM7
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