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 C3H3N2- (imidizolyl anion)


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      
Enthalpy 0K enthalpy of formation      
Energy 0K   380  
Energy 298.15K   10  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   380  
HOMO-LUMO Energies HOMO energies   346  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  379  
Internal Coordinates bond lengths bond angles  379 
Products of moments of inertia moments of inertia  371 
Rotational Constants rotational constants  379 
Point Group  382 
Vibrations Vibrational Frequencies vibrations  6786 
Vibrational Intensities  348 
Zero-point energies  377 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   225  
Dipole dipole  290 
Quadrupole quadrupole  252 
Polarizability polarizability  230 
Other results Spin   0  
Number of basis functions   58  
Conformations   1  
2015 06 10 17:36