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

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

Other names
1,2-Ethanedione; Biformal; Biformyl; Diformal; Diformyl; Ethandial; Ethane-1,2-dione; Ethanedial; Ethanedione; Glyoxal; Glyoxal aldehyde; Glyoxylaldehyde; Oxal; Oxalaldehyde;
INChI
InChI=1/C2H2O2/c3-1-2-4/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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   255  
Energy 298.15K   227  
Atomization Enthalpy 298.15K x220x
Atomization Enthalpy 0K x221x
Entropy (298.15K) entropy x193x
Entropy at any temperature   193  
Integrated Heat Capacity integrated heat capacity x193x
Heat Capacity (Cp) Heat capacity x193x
Nuclear Repulsion Energy   214  
HOMO-LUMO Energies HOMO energies   209  
Barriers to Internal Rotation internal rotation x14x
Geometries Cartesians x186  
Internal Coordinates bond lengths bond angles x186x
Products of moments of inertia moments of inertia x201x
Rotational Constants rotational constants x206x
Point Group  205 
Vibrations Vibrational Frequencies vibrations x203x
Vibrational Intensities  199 
Zero-point energies x203x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   167  
Dipole dipole  166 
Quadrupole quadrupole  160 
Polarizability polarizability  144 
Other results Spin   9  
Number of basis functions   6  
Diagnostics   5  
Conformations   1