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

All data (experiment and calculated) in the CCCBDB for C4H8O2 (1,3-Dioxolane, 2-methyl-)

Other names
1,3-Dioxolane, 2-methyl-; 2-Methyl-1,3-dioxacyclopentane; 2-Methyl-1,3-dioxolane; 2-Methyldioxolane; 2-Methyldioxole; Methyldioxolane;
INChI
InChI=1/C4H8O2/c1-4-5-2-3-6-4/h4H,2-3H2,1H3

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   189  
Energy 298.15K   164  
Atomization Enthalpy 298.15K x159x
Atomization Enthalpy 0K  160 
Entropy (298.15K) entropy  150 
Entropy at any temperature   150  
Integrated Heat Capacity integrated heat capacity  150 
Heat Capacity (Cp) Heat capacity  150 
Nuclear Repulsion Energy   182  
HOMO-LUMO Energies HOMO energies   176  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  156  
Internal Coordinates bond lengths bond angles x156x
Products of moments of inertia moments of inertia  174 
Rotational Constants rotational constants  178 
Point Group  179 
Vibrations Vibrational Frequencies vibrations  176 
Vibrational Intensities  176 
Zero-point energies  176 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   154  
Dipole dipole  156 
Quadrupole quadrupole  151 
Polarizability polarizability  137 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1