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 C2H3+ (vinyl cation)


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   484  
Energy 298.15K   19  
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   476  
HOMO-LUMO Energies HOMO energies   469  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  477  
Internal Coordinates bond lengths bond angles  477 
Products of moments of inertia moments of inertia  455 
Rotational Constants rotational constants  469 
Point Group  480 
Vibrations Vibrational Frequencies vibrations  4437 
Vibrational Intensities  455 
Zero-point energies  493 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   253  
Dipole dipole  280 
Quadrupole quadrupole  273 
Polarizability polarizability  264 
Other results Spin   9  
Number of basis functions   70  
Conformations   2 x
2015 06 10 17:36