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

All data (experiment and calculated) in the CCCBDB for C2H4O3 (trioxolane124)

INChI
InChI=1S/C2H4O3/c1-3-2-5-4-1/h1-2H2

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   175  
Energy 298.15K   7  
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 x0x
Nuclear Repulsion Energy   173  
HOMO-LUMO Energies HOMO energies   11  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  173  
Internal Coordinates bond lengths bond angles  173 
Products of moments of inertia moments of inertia  167 
Rotational Constants rotational constants  172 
Point Group  174 
Vibrations Vibrational Frequencies vibrations x172x
Vibrational Intensities  172 
Zero-point energies  172 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   102  
Dipole dipole  102 
Quadrupole quadrupole  102 
Polarizability polarizability  103 
Other results Spin   0  
Number of basis functions   25  
Diagnostics   0  
Conformations   1