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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   188  
Energy 298.15K   178  
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   182  
HOMO-LUMO Energies HOMO energies   181  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  173  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  167 
Rotational Constants rotational constants  173 
Point Group  183 
Vibrations Vibrational Frequencies vibrations  171 
Vibrational Intensities  169 
Zero-point energies  171 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   180  
Dipole dipole  113 
Quadrupole quadrupole  113 
Polarizability polarizability  110 
Other results Spin   0  
Number of basis functions   26  
Diagnostics   4  
Conformations   1