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

All data (experiment and calculated) in the CCCBDB for C2H2O2+ (Ethanedial cation)


An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   13  
Energy 298.15K   2  
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  0 
Nuclear Repulsion Energy   13  
HOMO-LUMO Energies HOMO energies   13  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  13  
Internal Coordinates bond lengths bond angles  13 
Products of moments of inertia moments of inertia  11 
Rotational Constants rotational constants  13 
Point Group  14 
Vibrations Vibrational Frequencies vibrations  13 
Vibrational Intensities  13 
Zero-point energies  13 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   2  
Dipole dipole  9 
Quadrupole quadrupole  10 
Polarizability polarizability  11 
Other results Spin   4  
Number of basis functions   6  
Diagnostics   0  
Conformations   1