Accuracy

1,3-cyclohexanedione   1096 1,3-Cyclohexanedione

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

    

    #  Species Formula
  1086 Dimethyl acetalC4H10O2
  1087 AcetylacetoneC5H8O2
  1088 Ethyl propionateC5H10O2
  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-Cyclohexanedione C6H8O2
  1097 1,4-CyclohexanedioneC6H8O2
  1098 2,4-HexanedioneC6H10O2
  1099 2-OxepanoneC6H10O2
  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


ΔHf: -80.2 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
1,3-Cyclohexanedione
 H=-80.21 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.52613787 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.52611219 +1  110.3677402 +1    0.0000000 +0     2     1     0
  C     1.50561063 +1  112.2214275 +1  -55.8625348 +1     3     2     1
  C     1.50474491 +1  118.8997485 +1   15.3065489 +1     4     3     2
  C     1.50538641 +1  112.2783260 +1   55.7405710 +1     1     2     3
  O     1.20535795 +1  120.9144426 +1  164.5183866 +1     6     1     2
  H     1.11092413 +1  110.8883043 +1 -122.7521377 +1     3     2     4
  H     1.11111961 +1  110.8666386 +1  122.7302958 +1     1     2     6
  H     1.11189375 +1  110.8575647 +1  115.5024810 +1     1     2     9
  H     1.10841663 +1  110.3321939 +1 -122.2565501 +1     2     1     3
  H     1.10819494 +1  110.1735949 +1 -115.8458859 +1     2     1    11
  O     1.20538030 +1  120.8722573 +1 -179.6421787 +1     4     3     5
  H     1.11542089 +1  109.0602146 +1  -98.3023236 +1     5     4     3
  H     1.11802892 +1  109.5702444 +1 -112.4101212 +1     5     4    14
  H     1.11175892 +1  110.8580768 +1 -115.5197664 +1     3     2     8