Accuracy

1,3 dioxan   1080 1,3 Dioxan

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

    

    #  Species Formula
  1070 1,3-PropanediolC3H8O2
  1071 2-MethoxyethanolC3H8O2
  1072 DimethoxymethaneC3H8O2
  1073 Propylene glycolC3H8O2
  1074 2-Butenoic acidC4H6O2
  1075 2-Methyl-2-propenic acidC4H6O2
  1076 DiacetylC4H6O2
  1077 gamma ButyrolactoneC4H6O2
  1078 Methyl 2-propenoateC4H6O2
  1079 1,1 Dimethoxy etheneC4H8O2
  1080 1,3 Dioxan C4H8O2
  1081 1,4-DioxaneC4H8O2
  1082 Ethyl acetateC4H8O2
  1083 1,2-DimethoxyethaneC4H10O2
  1084 1,4 ButandiolC4H10O2
  1085 Diethyl peroxideC4H10O2
  1086 Dimethyl acetalC4H10O2
  1087 AcetylacetoneC5H8O2
  1088 Ethyl propionateC5H10O2
  1089 Isopropyl acetateC5H10O2
  1090 1,5 PentandiolC5H12O2


ΔHf: -80.9 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 Dioxan
 H=-80.88 HR=NIST
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.41589384 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53084570 +1  110.4018402 +1    0.0000000 +0     2     1     0
  C     1.52990689 +1  108.4650336 +1  -52.4035165 +1     3     2     1
  O     1.41649117 +1  110.3691043 +1   52.2920523 +1     4     3     2
  C     1.40650235 +1  113.1987147 +1   55.6837019 +1     1     2     3
  H     1.10412580 +1  109.3122054 +1 -123.9350468 +1     2     1     3
  H     1.10572037 +1  102.5752399 +1 -116.1156646 +1     2     1     7
  H     1.10164645 +1  111.3520779 +1 -123.1194809 +1     3     2     4
  H     1.10882336 +1  109.4122644 +1 -117.4226351 +1     3     2     9
  H     1.10432404 +1  112.3136604 +1 -122.0443264 +1     4     3     5
  H     1.10566233 +1  112.5016061 +1 -124.2248022 +1     4     3    11
  H     1.10535223 +1  104.3903821 +1 -169.9208739 +1     6     1     2
  H     1.10295100 +1  110.5045786 +1 -123.6219479 +1     6     1    13