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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   180  
Energy 298.15K   169  
Atomization Enthalpy 298.15K x164x
Atomization Enthalpy 0K  164 
Entropy (298.15K) entropy  159 
Entropy at any temperature   159  
Integrated Heat Capacity integrated heat capacity  158 
Heat Capacity (Cp) Heat capacity x158x
Nuclear Repulsion Energy   172  
HOMO-LUMO Energies HOMO energies   164  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  146  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  165 
Rotational Constants rotational constants  169 
Point Group  169 
Vibrations Vibrational Frequencies vibrations x168x
Vibrational Intensities  167 
Zero-point energies x168x
Vibrational scaling factors x
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   148  
Dipole dipole  149 
Quadrupole quadrupole  93 
Polarizability polarizability  131 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   3  
Conformations   1