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 C3H4N2 (1H-Imidazole)

Other names
1,3-Diaza-2,4-cyclopentadiene; 1,3-Diazole; 1H-Imidazole; Formamidine, N,N'-vinylene-; Glyoxalin; Glyoxaline; IMD; Imidazol; Imidazole; Iminazole; Imutex; Methanimidamide, N,N'-1,2-ethenediyl-; Miazole; Pyrro(b)monazole; USAF ek-4733;

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   217  
Energy 298.15K   181  
Atomization Enthalpy 298.15K x175x
Atomization Enthalpy 0K  180 
Entropy (298.15K) entropy  165 
Entropy at any temperature   165  
Integrated Heat Capacity integrated heat capacity  165 
Heat Capacity (Cp) Heat capacity  165 
Nuclear Repulsion Energy   119  
HOMO-LUMO Energies HOMO energies   187  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x169  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia  188 
Rotational Constants rotational constants  192 
Point Group  193 
Vibrations Vibrational Frequencies vibrations x4032x
Vibrational Intensities  202 
Zero-point energies x192x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   156  
Dipole dipole  164 
Quadrupole quadrupole  157 
Polarizability polarizability  141 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36