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

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

All data (experiment and calculated) in the CCCBDB for C5H5N (Pyridine)

Other names
Azabenzene; Azine; NCI-C55301; Piridina; Pirydyna; Pyridin; Pyridine; Rcra waste number U196; UN 1282; py;

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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   221  
Energy 298.15K   175  
Atomization Enthalpy 298.15K x169x
Atomization Enthalpy 0K  169 
Entropy (298.15K) entropy x160x
Entropy at any temperature   160  
Integrated Heat Capacity integrated heat capacity  160 
Heat Capacity (Cp) Heat capacity x160x
Nuclear Repulsion Energy   201  
HOMO-LUMO Energies HOMO energies   196  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  175  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia x196x
Rotational Constants rotational constants x200x
Point Group  200 
Vibrations Vibrational Frequencies vibrations x5292x
Vibrational Intensities  205 
Zero-point energies x196x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   162  
Dipole dipole x172x
Quadrupole quadrupole x166x
Polarizability polarizability x153x
Other results Spin   0  
Number of basis functions   6  
Conformations   1  
2015 06 10 17:36