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

All data (experiment and calculated) in the CCCBDB for C3H6O2 (1,3-Dioxolane)

Other names
1,3-Dioxacyclopentane; 1,3-Dioxolan; 1,3-Dioxolane; 1,3-Dioxole, dihydro-; Dioxolan; Dioxolane; Ethylene glycol, formal; Formal glycol; Glycolformal;
INChI
InChI=1/C3H6O2/c1-2-5-3-4-1/h1-3H2

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 x    
Energy 0K   209  
Energy 298.15K   194  
Atomization Enthalpy 298.15K x186x
Atomization Enthalpy 0K x188x
Entropy (298.15K) entropy x179x
Entropy at any temperature   179  
Integrated Heat Capacity integrated heat capacity x178x
Heat Capacity (Cp) Heat capacity x178x
Nuclear Repulsion Energy   201  
HOMO-LUMO Energies HOMO energies   190  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  174  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia x189x
Rotational Constants rotational constants x195x
Point Group  196 
Vibrations Vibrational Frequencies vibrations x195x
Vibrational Intensities  194 
Zero-point energies  195 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   149  
Dipole dipole  149 
Quadrupole quadrupole  144 
Polarizability polarizability  155 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   2 x