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 IF (Iodine monofluoride)


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   168  
Energy 298.15K   0  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   168  
HOMO-LUMO Energies HOMO energies   168  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x168  
Internal Coordinates bond lengths bond angles x168x
Products of moments of inertia moments of inertia x168x
Rotational Constants rotational constants x168x
Point Group  169 
Vibrations Vibrational Frequencies vibrations x168x
Vibrational Intensities  140 
Zero-point energies x168x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   90  
Dipole dipole  119 
Quadrupole quadrupole  105 
Polarizability polarizability  92 
Other results Spin   0  
Number of basis functions   7  
Conformations   1  
2015 06 10 17:36