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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II.A.1. (XV.A.)

Listing of experimental data for NF (nitrogen fluoride)

Other names
State Conformation
3Σ C*V
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation 232.99 3.00 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation 233.00 3.00 kJ mol-1 Gurvich
Entropy (298.15K) entropy 213.02   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 8.74   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 30.23   J K-1 mol-1 Gurvich
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 Σ 1141 1979HUB/HER      
Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
1141.37 8.99 1.205679 0.014889 568.8102 2007Iri:389

vibrational zero-point energy: 570.7 cm-1
Calculated vibrational frequencies for NF (nitrogen fluoride).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  1.20568   1979HUB/HER

Calculated rotational constants for NF (nitrogen fluoride).

Product of moments of inertia moments of inertia
13.98184amu Å2   2.321776E-39gm cm2
Geometric Data
picture of nitrogen fluoride

Point Group C∞v

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees

Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rNF 1.317   1 2 1979HUB/HER re


Atom x (Å) y (Å) z (Å)
N1 0.0000 0.0000 0.0000
F2 0.0000 0.0000 1.3170

Atom - Atom Distances bond lengths
Distances in Å

  N1 F2
N1   1.3170
F2 1.3170  

Calculated geometries for NF (nitrogen fluoride).

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
N-F 1


Atom 1 Atom 2
N1 F2
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 3 1979HUB/HER 3Σ

Ionization Energies (eV)

Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
12.100 0.400 12.630 0.010 webbook

Electron Affinity (eV)

Electron Affinity unc. reference
0.500   webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for NF (nitrogen fluoride).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for NF (nitrogen fluoride).

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squib reference DOI
1979HUB/HER Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules,, Van Nostrand Reinhold Co., 1979  
2007Iri:389 KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007 10.1063/1.2436891
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989 10.1351/pac198961061027
webbook NIST Chemistry Webbook (  

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