PM7 Accuracy

1,3-dioxalane   1070 1,3-Dioxalane

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

   

    #  Species Formula
  1060 Methyl formateC2H4O2
  1061 Dimethyl peroxideC2H6O2
  1062 Ethylene glycolC2H6O2
  1063 H2O - CH3OCH3 (Geo)C2H8O2
  1064 DimethoxyboraneH7BC2O2
  1065 Carbon suboxide (Geo)C3O2
  1066 Carbon suboxideC3O2
  1067 2-Oxo-propanalC3H4O2
  1068 2-Propenoic acidC3H4O2
  1069 beta-PropiolactoneC3H4O2
  1070 1,3-Dioxalane C3H6O2
  1071 Ethyl formateC3H6O2
  1072 Methyl acetateC3H6O2
  1073 Propionic acidC3H6O2
  1074 1,3-PropanediolC3H8O2
  1075 2-MethoxyethanolC3H8O2
  1076 DimethoxymethaneC3H8O2
  1077 Propylene glycolC3H8O2
  1078 2-Butenoic acidC4H6O2
  1079 2-Methyl-2-propenic acidC4H6O2
  1080 DiacetylC4H6O2


DHf: -72.1 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-Dioxalane
 H=-72.1 HR=NIST
  O    -0.00937223  1  -0.00548655  1  -0.01383699  1
  C     1.37323442  1   0.09625351  1   0.27595991  1
  O     1.66268846  1   1.43100367  1   0.65042752  1
  C     0.60753557  1   2.26304938  1   0.17852851  1
  C    -0.50375017  1   1.30437227  1  -0.27570702  1
  H     1.94932023  1  -0.15493073  1  -0.62890685  1
  H     1.57491258  1  -0.54146402  1   1.15022074  1
  H     0.33201737  1   2.89694814  1   1.03631304  1
  H     1.01914372  1   2.88027102  1  -0.63521750  1
  H    -1.43454118  1   1.38533742  1   0.30784025  1
  H    -0.72346941  1   1.36174989  1  -1.35349019  1