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

All data (experiment and calculated) in the CCCBDB for C5H5NO (4(1H)-Pryidinone)


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   70  
Energy 298.15K   41  
Atomization Enthalpy 298.15K  37 
Atomization Enthalpy 0K  39 
Entropy (298.15K) entropy  35 
Entropy at any temperature   35  
Integrated Heat Capacity integrated heat capacity  35 
Heat Capacity (Cp) Heat capacity  35 
Nuclear Repulsion Energy   66  
HOMO-LUMO Energies HOMO energies   67  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  64  
Internal Coordinates bond lengths bond angles  63 
Products of moments of inertia moments of inertia  64 
Rotational Constants rotational constants  67 
Point Group  68 
Vibrations Vibrational Frequencies vibrations  65 
Vibrational Intensities  65 
Zero-point energies  65 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   55  
Dipole dipole  57 
Quadrupole quadrupole  54 
Polarizability polarizability  57 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   2  
Conformations   1