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

All data (experiment and calculated) in the CCCBDB for C2H4O3 (1,2,3-trioxolane)

Other names

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   332  
Energy 298.15K   10  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   333  
HOMO-LUMO Energies HOMO energies   300  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  330  
Internal Coordinates bond lengths bond angles  330 
Products of moments of inertia moments of inertia  322 
Rotational Constants rotational constants  330 
Point Group  334 
Vibrations Vibrational Frequencies vibrations  325 
Vibrational Intensities  297 
Zero-point energies  325 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   198  
Dipole dipole  266 
Quadrupole quadrupole  238 
Polarizability polarizability  198 
Other results Spin   0  
Number of basis functions   31  
Diagnostics   0  
Conformations   1