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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;
INChI
InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   197  
Energy 298.15K   170  
Atomization Enthalpy 298.15K x164x
Atomization Enthalpy 0K  164 
Entropy (298.15K) entropy  158 
Entropy at any temperature   158  
Integrated Heat Capacity integrated heat capacity  158 
Heat Capacity (Cp) Heat capacity x158x
Nuclear Repulsion Energy   189  
HOMO-LUMO Energies HOMO energies   182  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  162  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  181 
Rotational Constants rotational constants  186 
Point Group  186 
Vibrations Vibrational Frequencies vibrations x183x
Vibrational Intensities  182 
Zero-point energies x183x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   158  
Dipole dipole  160 
Quadrupole quadrupole  102 
Polarizability polarizability  141 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1