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 C4H4N2 (Pyridazine)

Other names
1,2-Diazabenzene; 1,2-Diazine; Orthodiazine; Pyridazine;

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   213  
Energy 298.15K   176  
Atomization Enthalpy 298.15K x170x
Atomization Enthalpy 0K  169 
Entropy (298.15K) entropy  160 
Entropy at any temperature   160  
Integrated Heat Capacity integrated heat capacity  160 
Heat Capacity (Cp) Heat capacity  160 
Nuclear Repulsion Energy   193  
HOMO-LUMO Energies HOMO energies   81  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x167  
Internal Coordinates bond lengths bond angles x167x
Products of moments of inertia moments of inertia x186x
Rotational Constants rotational constants x190x
Point Group  192 
Vibrations Vibrational Frequencies vibrations x4535x
Vibrational Intensities  197 
Zero-point energies  189 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   159  
Dipole dipole  165 
Quadrupole quadrupole  158 
Polarizability polarizability  147 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36