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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   230  
Energy 298.15K   210  
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   223  
HOMO-LUMO Energies HOMO energies   219  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x210  
Internal Coordinates bond lengths bond angles x210x
Products of moments of inertia moments of inertia x217x
Rotational Constants rotational constants x223x
Point Group  224 
Vibrations Vibrational Frequencies vibrations  219 
Vibrational Intensities  213 
Zero-point energies  219 
Vibrational scaling factors  
Anharmonic frequencies and constants   4  
Electronic States Electronic states x 0  
Electrostatics Atom charges   137  
Dipole dipole x135x
Quadrupole quadrupole  135 
Polarizability polarizability  136 
Other results Spin   0  
Number of basis functions   30  
Diagnostics   5  
Conformations   1