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

All data (experiment and calculated) in the CCCBDB for C5H5NO (2(5H)-Pyridinone)


An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   69  
Energy 298.15K   39  
Atomization Enthalpy 298.15K  36 
Atomization Enthalpy 0K  39 
Entropy (298.15K) entropy  34 
Entropy at any temperature   34  
Integrated Heat Capacity integrated heat capacity  34 
Heat Capacity (Cp) Heat capacity  34 
Nuclear Repulsion Energy   65  
HOMO-LUMO Energies HOMO energies   65  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  63  
Internal Coordinates bond lengths bond angles  62 
Products of moments of inertia moments of inertia  63 
Rotational Constants rotational constants  65 
Point Group  66 
Vibrations Vibrational Frequencies vibrations  62 
Vibrational Intensities  62 
Zero-point energies  62 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   54  
Dipole dipole  56 
Quadrupole quadrupole  54 
Polarizability polarizability  56 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   2  
Conformations   1