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 H2F+ (dihydrogen fluoride cation)

Other names

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   222  
Energy 298.15K   183  
Atomization Enthalpy 298.15K  140 
Atomization Enthalpy 0K  140 
Entropy (298.15K) entropy  167 
Entropy at any temperature   167  
Integrated Heat Capacity integrated heat capacity  167 
Heat Capacity (Cp) Heat capacity  167 
Nuclear Repulsion Energy   212  
HOMO-LUMO Energies HOMO energies   213  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  203  
Internal Coordinates bond lengths bond angles  203 
Products of moments of inertia moments of inertia  207 
Rotational Constants rotational constants  213 
Point Group  214 
Vibrations Vibrational Frequencies vibrations x645x
Vibrational Intensities  210 
Zero-point energies  213 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   113  
Dipole dipole  135 
Quadrupole quadrupole  132 
Polarizability polarizability  136 
Other results Spin   9  
Number of basis functions   4  
Conformations   1  
2015 06 10 17:36