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

All data (experiment and calculated) in the CCCBDB for C4H8O2 (1,3-Dioxane)

Other names
1,3-Dioxacyclohexane; 1,3-Dioxane; 1,3-Propanediol formal; m-Dioxane; m-Dioxin, dihydro-;
INChI
InChI=1/C4H8O2/c1-2-5-4-6-3-1/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   202  
Energy 298.15K   10  
Atomization Enthalpy 298.15K x8x
Atomization Enthalpy 0K  176 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   199  
HOMO-LUMO Energies HOMO energies   191  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  197  
Internal Coordinates bond lengths bond angles x197x
Products of moments of inertia moments of inertia  188 
Rotational Constants rotational constants  195 
Point Group  200 
Vibrations Vibrational Frequencies vibrations  205 
Vibrational Intensities  205 
Zero-point energies  205 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   129  
Dipole dipole x129x
Quadrupole quadrupole  129 
Polarizability polarizability  129 
Other results Spin   0  
Number of basis functions   32  
Diagnostics   3  
Conformations   1