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 NF (nitrogen fluoride)

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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   592  
Energy 298.15K   83  
Atomization Enthalpy 298.15K x65x
Atomization Enthalpy 0K x261x
Entropy (298.15K) entropy x32x
Entropy at any temperature   32  
Integrated Heat Capacity integrated heat capacity x32x
Heat Capacity (Cp) Heat capacity x32x
Nuclear Repulsion Energy   552  
HOMO-LUMO Energies HOMO energies   503  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x495  
Internal Coordinates bond lengths bond angles x495x
Products of moments of inertia moments of inertia x507x
Rotational Constants rotational constants x524x
Point Group  556 
Vibrations Vibrational Frequencies vibrations x530x
Vibrational Intensities  659 
Zero-point energies x523x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 266  
Electrostatics Atom charges   310  
Dipole dipole  327 
Quadrupole quadrupole  349 
Polarizability polarizability  341 
Other results Spin   285  
Number of basis functions   47  
Conformations   1  
2015 06 10 17:36