National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for C4H8O2 (1,4-Dioxane)

Other names
1,4-Diethylene dioxide; 1,4-Dioxacyclohexane; 1,4-Dioxan; 1,4-Dioxane; 1,4-Dioxin, tetrahydro-; Di(ethylene oxide); Diethylene dioxide; Diethylene ether; Diokan; Dioksan; Diossano-1,4; Dioxaan-1,4; Dioxan; Dioxan-1,4; Dioxane; Dioxane-1,4; Dioxanne; Dioxyethylene ether; Glycol ethylene ether; NCI-C03689; p-Dioxan; p-Dioxane; p-Dioxin, tetrahydro-; Rcra waste number U108; Tetrahydro-1,4-dioxin; Tetrahydro-p-dioxin; UN 1165; 1,4Dioxane;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   202  
Energy 298.15K   164  
Atomization Enthalpy 298.15K x158x
Atomization Enthalpy 0K  157 
Entropy (298.15K) entropy  152 
Entropy at any temperature   152  
Integrated Heat Capacity integrated heat capacity  152 
Heat Capacity (Cp) Heat capacity x152x
Nuclear Repulsion Energy   192  
HOMO-LUMO Energies HOMO energies   186  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  166  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  186 
Rotational Constants rotational constants  190 
Point Group  190 
Vibrations Vibrational Frequencies vibrations x6732x
Vibrational Intensities  196 
Zero-point energies x187x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   160  
Dipole dipole  165 
Quadrupole quadrupole  109 
Polarizability polarizability  147 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36