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

All data (experiment and calculated) in the CCCBDB for CHOCOOH (oxo acetic acid)

Other names
Glyoxylic acid; a-Ketoacetic acid; Formic acid, formyl-; Formylformic acid; Glyoxalic acid; Oxalaldehydic acid; Oxoacetic acid; Oxoethanoic acid; Acetic acid, oxo-; 2-oxoacetic acid;
INChI
InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)

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   256  
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  0 
Nuclear Repulsion Energy   254  
HOMO-LUMO Energies HOMO energies   253  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  253  
Internal Coordinates bond lengths bond angles  253 
Products of moments of inertia moments of inertia  246 
Rotational Constants rotational constants  250 
Point Group  255 
Vibrations Vibrational Frequencies vibrations  249 
Vibrational Intensities  249 
Zero-point energies  249 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   167  
Dipole dipole  228 
Quadrupole quadrupole  198 
Polarizability polarizability  167 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   0  
Conformations   1