return to home page

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   227  
Energy 298.15K   195  
Atomization Enthalpy 298.15K x186x
Atomization Enthalpy 0K x188x
Entropy (298.15K) entropy x178x
Entropy at any temperature   178  
Integrated Heat Capacity integrated heat capacity x178x
Heat Capacity (Cp) Heat capacity x178x
Nuclear Repulsion Energy   219  
HOMO-LUMO Energies HOMO energies   209  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  191  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia x205x
Rotational Constants rotational constants x212x
Point Group  214 
Vibrations Vibrational Frequencies vibrations x211x
Vibrational Intensities  210 
Zero-point energies  211 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   159  
Dipole dipole  161 
Quadrupole quadrupole  154 
Polarizability polarizability  166 
Other results Spin   0  
Number of basis functions   7  
Diagnostics   4  
Conformations   3 x