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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   221  
Energy 298.15K   11  
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   218  
HOMO-LUMO Energies HOMO energies   211  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  215  
Internal Coordinates bond lengths bond angles x215x
Products of moments of inertia moments of inertia  206 
Rotational Constants rotational constants  214 
Point Group  219 
Vibrations Vibrational Frequencies vibrations  222 
Vibrational Intensities  222 
Zero-point energies  222 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   139  
Dipole dipole x142x
Quadrupole quadrupole  140 
Polarizability polarizability  139 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   2 x