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

All data (experiment and calculated) in the CCCBDB for C4H4N2 (Pyrazine)

Other names
1,4-Diazabenzene; 1,4-Diazine; Paradiazine; p-Diazine; Piazine; Pyrazine;
INChI
InChI=1/C4H4N2/c1-2-6-4-3-5-1/h1-4H

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   239  
Energy 298.15K   228  
Atomization Enthalpy 298.15K x208x
Atomization Enthalpy 0K  208 
Entropy (298.15K) entropy  209 
Entropy at any temperature   209  
Integrated Heat Capacity integrated heat capacity  208 
Heat Capacity (Cp) Heat capacity  208 
Nuclear Repulsion Energy   214  
HOMO-LUMO Energies HOMO energies   212  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  192  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia x208x
Rotational Constants rotational constants x212x
Point Group  212 
Vibrations Vibrational Frequencies vibrations x199x
Vibrational Intensities  197 
Zero-point energies x199x
Vibrational scaling factors x
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   150  
Dipole dipole x154x
Quadrupole quadrupole  149 
Polarizability polarizability  134 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   5  
Conformations   1