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

All data (experiment and calculated) in the CCCBDB for C2H2O (Oxirene)

INChI
InChI=1S/C2H2O/c1-2-3-1/h1-2H

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   174  
Energy 298.15K   6  
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   174  
HOMO-LUMO Energies HOMO energies   174  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  174  
Internal Coordinates bond lengths bond angles  174 
Products of moments of inertia moments of inertia  167 
Rotational Constants rotational constants  173 
Point Group  175 
Vibrations Vibrational Frequencies vibrations  174 
Vibrational Intensities  163 
Zero-point energies  174 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   94  
Dipole dipole  94 
Quadrupole quadrupole  94 
Polarizability polarizability  95 
Other results Spin   0  
Number of basis functions   26  
Diagnostics   0  
Conformations   1