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

1907021335
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=1S/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   304  
Energy 298.15K   235  
Atomization Enthalpy 298.15K x183x
Atomization Enthalpy 0K x185x
Entropy (298.15K) entropy x175x
Entropy at any temperature   175  
Integrated Heat Capacity integrated heat capacity x175x
Heat Capacity (Cp) Heat capacity x175x
Nuclear Repulsion Energy   290  
HOMO-LUMO Energies HOMO energies   288  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  270  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia x281x
Rotational Constants rotational constants x291x
Point Group  296 
Vibrations Vibrational Frequencies vibrations fun. 287x
Vibrational Intensities  292 
Zero-point energies  287 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   231  
Dipole dipole  238 
Quadrupole quadrupole  228 
Polarizability polarizability  242 
Other results Spin   0  
Number of basis functions   3  
Conformations   3 x