Accuracy

2-oxepanone   1099 2-Oxepanone

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  1089 Isopropyl acetateC5H10O2
  1090 1,5 PentandiolC5H12O2
  1091 p-BenzoquinoneC6H4O2
  1092 p-Benzoquinone (Geo)C6H4O2
  1093 1,2-BenzenediolC6H6O2
  1094 HydroquinoneC6H6O2
  1095 ResorcinolC6H6O2
  1096 1,3-CyclohexanedioneC6H8O2
  1097 1,4-CyclohexanedioneC6H8O2
  1098 2,4-HexanedioneC6H10O2
  1099 2-Oxepanone C6H10O2
  1100 3-Methyl-2,4-pentandioneC6H10O2
  1101 Ethyl-(E)-2-butenoateC6H10O2
  1102 1,1-Dimethoxy-2-buteneC6H12O2
  1103 4-Hydroxy-4-methylpentan-2-oneC6H12O2
  1104 5,5-Dimethyl-1,3-dioxaneC6H12O2
  1105 cis-2,4-Dimethyl-1,3-dioxaneC6H12O2
  1106 Ethyl butanoateC6H12O2
  1107 Hexanoic acidC6H12O2
  1108 Methyl 2-methylbutanoateC6H12O2
  1109 Methyl 2,2-dimethyl-propanoateC6H12O2


ΔHf: -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