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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;
INChI
InChI=1/C5H5N/c1-2-4-6-5-3-1/h1-5H

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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   212  
Energy 298.15K   180  
Atomization Enthalpy 298.15K x174x
Atomization Enthalpy 0K  176 
Entropy (298.15K) entropy x165x
Entropy at any temperature   165  
Integrated Heat Capacity integrated heat capacity  165 
Heat Capacity (Cp) Heat capacity x165x
Nuclear Repulsion Energy   194  
HOMO-LUMO Energies HOMO energies   188  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  167  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia x187x
Rotational Constants rotational constants x192x
Point Group  192 
Vibrations Vibrational Frequencies vibrations x187x
Vibrational Intensities  186 
Zero-point energies x187x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   159  
Dipole dipole x164x
Quadrupole quadrupole x157x
Polarizability polarizability x143x
Other results Spin   0  
Number of basis functions   7  
Diagnostics   3  
Conformations   1