PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

1,4-cyclohexanedione   1099 1,4-Cyclohexanedione

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  1089 AcetylacetoneC5H8O2
  1090 Ethyl propionateC5H10O2
  1091 Isopropyl acetateC5H10O2
  1092 1,5 PentandiolC5H12O2
  1093 p-BenzoquinoneC6H4O2
  1094 p-Benzoquinone (Geo)C6H4O2
  1095 1,2-BenzenediolC6H6O2
  1096 HydroquinoneC6H6O2
  1097 ResorcinolC6H6O2
  1098 1,3-CyclohexanedioneC6H8O2
  1099 1,4-Cyclohexanedione C6H8O2
  1100 2,4-HexanedioneC6H10O2
  1101 2-OxepanoneC6H10O2
  1102 3-Methyl-2,4-pentandioneC6H10O2
  1103 Ethyl-(E)-2-butenoateC6H10O2
  1104 1,1-Dimethoxy-2-buteneC6H12O2
  1105 4-Hydroxy-4-methylpentan-2-oneC6H12O2
  1106 5,5-Dimethyl-1,3-dioxaneC6H12O2
  1107 cis-2,4-Dimethyl-1,3-dioxaneC6H12O2
  1108 Ethyl butanoateC6H12O2
  1109 Hexanoic acidC6H12O2


ΔHf: -79.5 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
1,4-Cyclohexanedione
 H=-79.49 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.52462959 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.50971314 +1  111.5504615 +1    0.0000000 +0     2     1     0
  C     1.51019712 +1  116.6427233 +1  -50.2780954 +1     3     2     1
  C     1.52434040 +1  111.6358996 +1   50.1260186 +1     4     3     2
  C     1.51010307 +1  111.6868615 +1  -47.2103707 +1     5     4     3
  O     1.20347344 +1  121.5665130 +1 -132.7910171 +1     6     5     4
  O     1.20341564 +1  121.6824970 +1 -177.8021408 +1     3     2     4
  H     1.11175353 +1  110.3064720 +1  170.0428409 +1     1     2     3
  H     1.11090822 +1  110.7411660 +1  115.8588406 +1     1     2     9
  H     1.11099459 +1  110.7015806 +1 -121.6244996 +1     2     1     3
  H     1.11174078 +1  110.2751350 +1 -115.7735391 +1     2     1    11
  H     1.11089285 +1  108.9157672 +1 -122.6265331 +1     4     3     5
  H     1.11168332 +1  109.9807653 +1 -114.5790393 +1     4     3    13
  H     1.11165845 +1  110.2874908 +1 -122.6596700 +1     5     4     6
  H     1.11102695 +1  110.7266389 +1 -115.7704851 +1     5     4    15