PM7 Accuracy

2-oxepanone   1103 2-Oxepanone

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    #  Species Formula
  1093 Isopropyl acetateC5H10O2
  1094 1,5 PentandiolC5H12O2
  1095 p-BenzoquinoneC6H4O2
  1096 p-Benzoquinone (Geo)C6H4O2
  1097 1,2-BenzenediolC6H6O2
  1098 HydroquinoneC6H6O2
  1099 ResorcinolC6H6O2
  1100 1,3-CyclohexanedioneC6H8O2
  1101 1,4-CyclohexanedioneC6H8O2
  1102 2,4-HexanedioneC6H10O2
  1103 2-Oxepanone C6H10O2
  1104 3-Methyl-2,4-pentandioneC6H10O2
  1105 Ethyl-(E)-2-butenoateC6H10O2
  1106 1,1-Dimethoxy-2-buteneC6H12O2
  1107 4-Hydroxy-4-methylpentan-2-oneC6H12O2
  1108 5,5-Dimethyl-1,3-dioxaneC6H12O2
  1109 cis-2,4-Dimethyl-1,3-dioxaneC6H12O2
  1110 Ethyl butanoateC6H12O2
  1111 Hexanoic acidC6H12O2
  1112 Methyl 2-methylbutanoateC6H12O2
  1113 Methyl 2,2-dimethyl-propanoateC6H12O2


DHf: -94.7 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
2-Oxepanone
 H=-94.7 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.53804020  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53878654  1  112.9569780  1    0.0000000  0     2     1     0
  C     1.53708341  1  113.1048499  1  -74.4729979  1     3     2     1
  C     1.53582971  1  111.9990208  1   87.4370986  1     4     3     2
  O     1.41850036  1  110.5308155  1  -32.7726941  1     5     4     3
  C     1.49893951  1  107.1406310  1   53.7435415  1     1     2     3
  O     1.19711616  1  128.3081264  1  100.2660076  1     7     1     2
  H     1.10949485  1  110.6456108  1  -66.7825882  1     1     2     3
  H     1.10751804  1  110.9616975  1  175.0165696  1     1     2     3
  H     1.10792808  1  109.8270362  1  -69.4629204  1     2     1     7
  H     1.10810573  1  108.8055443  1  175.3998372  1     2     1     7
  H     1.10716225  1  108.9140805  1  163.7577500  1     3     2     1
  H     1.10876776  1  109.6805021  1   48.4288876  1     3     2     1
  H     1.10713046  1  110.0544607  1  -35.4297933  1     4     3     2
  H     1.10662567  1  109.8880467  1 -151.0287075  1     4     3     2
  H     1.10442575  1  112.4145462  1 -154.8512896  1     5     4     3
  H     1.10598875  1  112.6164670  1   80.2270060  1     5     4     3