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

All data (experiment and calculated) in the CCCBDB for CH2O2 (Dioxirane)

INChI
InChI=1S/CH2O2/c1-2-3-1/h1H2

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   251  
Energy 298.15K   211  
Atomization Enthalpy 298.15K  188 
Atomization Enthalpy 0K  194 
Entropy (298.15K) entropy  196 
Entropy at any temperature   196  
Integrated Heat Capacity integrated heat capacity  196 
Heat Capacity (Cp) Heat capacity x196x
Nuclear Repulsion Energy   244  
HOMO-LUMO Energies HOMO energies   241  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x230  
Internal Coordinates bond lengths bond angles x230x
Products of moments of inertia moments of inertia x237x
Rotational Constants rotational constants x244x
Point Group  245 
Vibrations Vibrational Frequencies vibrations  238 
Vibrational Intensities  232 
Zero-point energies  238 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   147  
Dipole dipole x150x
Quadrupole quadrupole  148 
Polarizability polarizability  146 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1