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 C2H3N3 (1H-1,2,4-Triazole)

Other names
1,2,4-Triazole; 1H-1,2,4-Triazole; s-Triazole; triazole;

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   223  
Energy 298.15K   185  
Atomization Enthalpy 298.15K x179x
Atomization Enthalpy 0K  183 
Entropy (298.15K) entropy  169 
Entropy at any temperature   169  
Integrated Heat Capacity integrated heat capacity  169 
Heat Capacity (Cp) Heat capacity  169 
Nuclear Repulsion Energy   200  
HOMO-LUMO Energies HOMO energies   82  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  172  
Internal Coordinates bond lengths bond angles x172x
Products of moments of inertia moments of inertia  189 
Rotational Constants rotational constants  193 
Point Group  196 
Vibrations Vibrational Frequencies vibrations  3510 
Vibrational Intensities  202 
Zero-point energies  195 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   162  
Dipole dipole  167 
Quadrupole quadrupole  162 
Polarizability polarizability  145 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36