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

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

INChI
InChI=1/C3H4O2/c4-2-1-3-5/h2-3H,1H2

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   198  
Energy 298.15K   180  
Atomization Enthalpy 298.15K  161 
Atomization Enthalpy 0K  159 
Entropy (298.15K) entropy  162 
Entropy at any temperature   162  
Integrated Heat Capacity integrated heat capacity  162 
Heat Capacity (Cp) Heat capacity  162 
Nuclear Repulsion Energy   192  
HOMO-LUMO Energies HOMO energies   192  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  183  
Internal Coordinates bond lengths bond angles  183 
Products of moments of inertia moments of inertia  176 
Rotational Constants rotational constants  184 
Point Group  193 
Vibrations Vibrational Frequencies vibrations  180 
Vibrational Intensities  178 
Zero-point energies  180 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   186  
Dipole dipole  118 
Quadrupole quadrupole  116 
Polarizability polarizability  118 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   4  
Conformations   1