National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to

return to home page

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

All data (experiment and calculated) in the CCCBDB for C5H5NO (2(1H)-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   80  
Energy 298.15K   38  
Atomization Enthalpy 298.15K  36 
Atomization Enthalpy 0K  36 
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   73  
HOMO-LUMO Energies HOMO energies   74  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  73  
Internal Coordinates bond lengths bond angles  73 
Products of moments of inertia moments of inertia  74 
Rotational Constants rotational constants  75 
Point Group  76 
Vibrations Vibrational Frequencies vibrations  2190 
Vibrational Intensities  77 
Zero-point energies  73 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   61  
Dipole dipole  66 
Quadrupole quadrupole  63 
Polarizability polarizability  66 
Other results Spin   0  
Number of basis functions   4  
Conformations   1  
2015 06 10 17:36