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

All data (experiment and calculated) in the CCCBDB for C3H4O2 (Methyl glyoxal)

Other names
Pyruvaldehyde; Propanal, 2-oxo-; a-Ketopropionaldehyde; Acetylformaldehyde; Acetylformyl; Pyroracemic aldehyde; Pyruvic aldehyde; 2-Ketopropionaldehyde; 2-Oxopropanal; 1,2-Propanedione; Glyoxal, methyl; Propanedione; Propanolone; Propionaldehyde, 2-keto; Propionaldehyde, 2-oxo-; 2-Oxopropionaldehyde;
INChI
InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3

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   308  
Energy 298.15K   10  
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   309  
HOMO-LUMO Energies HOMO energies   309  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  309  
Internal Coordinates bond lengths bond angles  309 
Products of moments of inertia moments of inertia  297 
Rotational Constants rotational constants  305 
Point Group  310 
Vibrations Vibrational Frequencies vibrations  305 
Vibrational Intensities  285 
Zero-point energies  305 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   194  
Dipole dipole  258 
Quadrupole quadrupole  230 
Polarizability polarizability  194 
Other results Spin   0  
Number of basis functions   29  
Diagnostics   0  
Conformations   1