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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   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   184  
HOMO-LUMO Energies HOMO energies   184  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  184  
Internal Coordinates bond lengths bond angles  184 
Products of moments of inertia moments of inertia  175 
Rotational Constants rotational constants  183 
Point Group  185 
Vibrations Vibrational Frequencies vibrations  183 
Vibrational Intensities  172 
Zero-point energies  183 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   99  
Dipole dipole  98 
Quadrupole quadrupole  96 
Polarizability polarizability  100 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   0  
Conformations   2 x