PM7 Accuracy

5,5-dimethyl-1,3-dioxane   1108 5,5-Dimethyl-1,3-dioxane

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

   

    #  Species Formula
  1098 HydroquinoneC6H6O2
  1099 ResorcinolC6H6O2
  1100 1,3-CyclohexanedioneC6H8O2
  1101 1,4-CyclohexanedioneC6H8O2
  1102 2,4-HexanedioneC6H10O2
  1103 2-OxepanoneC6H10O2
  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-dioxane C6H12O2
  1109 cis-2,4-Dimethyl-1,3-dioxaneC6H12O2
  1110 Ethyl butanoateC6H12O2
  1111 Hexanoic acidC6H12O2
  1112 Methyl 2-methylbutanoateC6H12O2
  1113 Methyl 2,2-dimethyl-propanoateC6H12O2
  1114 Methyl 3-methylbutanoateC6H12O2
  1115 Methyl pentanoateC6H12O2
  1116 t-Butyl acetateC6H12O2
  1117 trans 4,5-Dimethyl-1,3-dioxaneC6H12O2
  1118 1,1-Diethoxy ethaneC6H14O2


DHf: -100.7 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
5,5-Dimethyl-1,3-dioxane
 H=-100.67 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.54260654  1    0.0000000  0    0.0000000  0     1     0     0
  O     1.41539398  1  110.7174720  1    0.0000000  0     2     1     0
  C     1.40650728  1  113.1753462  1  -56.4509906  1     3     2     1
  O     1.40561239  1  111.9892305  1   57.8635880  1     4     3     2
  C     1.41552443  1  113.2533132  1  -57.9312619  1     5     4     3
  H     1.10482878  1  104.3234551  1  112.4586583  1     4     3     5
  H     1.10459037  1  102.5510493  1  176.3542722  1     6     5     4
  C     1.52912350  1  109.6669239  1  -66.4388270  1     1     2     3
  C     1.52926514  1  109.8272099  1 -121.7731674  1     1     2     9
  H     1.10297618  1  112.1682807  1 -122.4243926  1     2     1     3
  H     1.10483652  1  112.2252207  1 -123.6417116  1     2     1    11
  H     1.10238099  1  110.5454664  1  123.6960268  1     4     3     7
  H     1.10287660  1  109.2933271  1  116.1444444  1     6     5     8
  H     1.09437799  1  111.8798121  1  178.3765709  1     9     1     2
  H     1.10143510  1  110.1901394  1 -119.4872430  1     9     1    15
  H     1.09441728  1  111.8672811  1 -119.4453197  1     9     1    16
  H     1.09658201  1  111.2530165  1 -179.4436099  1    10     1     2
  H     1.09515511  1  112.1213652  1  120.4200888  1    10     1    18
  H     1.09659914  1  111.2587798  1  120.4165384  1    10     1    19