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

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

Other names
trioxolane; 1,2,4-Trioxolane;
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   184  
Energy 298.15K   8  
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   182  
HOMO-LUMO Energies HOMO energies   19  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  182  
Internal Coordinates bond lengths bond angles  182 
Products of moments of inertia moments of inertia  175 
Rotational Constants rotational constants  181 
Point Group  183 
Vibrations Vibrational Frequencies vibrations x180x
Vibrational Intensities  180 
Zero-point energies  180 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   107  
Dipole dipole  106 
Quadrupole quadrupole  104 
Polarizability polarizability  108 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   0  
Conformations   1