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

Listing of experimental data for NaF (sodium fluoride)

Other names
Alcoa sodium fluoride; Antibulit; Checkmate; FDA 0101; Floridine; Florocid; Fluonatril; Fluoraday; Fluorid sodny; Fluoride, sodium; Fluorident; Fluorinse; Fluorol; Fluorure de sodium; Flura; Flura Drops; Flurexal; Flursol; Flux; Fungol B; Gel II; Karidium; Koreberon; Les-Cav; Liquiflur; Luride; Minute-Gel; NCI-C55221; Ossalin; Ossin; Osteopor-F; Pediaflor; Pergantene; Roach salt; Sodium flouride; Sodium Fluoride; Sodium fluoride (Na2F2); Sodium fluoride (NaF); Sodium fluoride cyclic dimer; Sodium fluorure; Sodium hydrofluoride; Sodium monofluoride; t-Fluoride; Zymafluor; Xaridium; Villiaumite;
INChI SMILES IUPAC name
InChI=1/FH.Na/h1H;/q;+1/p-1 [Na]F Sodium Fluoride
State Conformation
1Σ 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 -290.45 2.10 kJ mol-1 JANAF
Hfg(0K) enthalpy of formation -288.82 2.10 kJ mol-1 JANAF
Entropy (298.15K) entropy 217.61 0.01 J K-1 mol-1 JANAF
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 9.23   kJ mol-1 JANAF
Heat Capacity (298.15K) heat capacity 34.22   J K-1 mol-1 JANAF
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 536 2007Iri:389      
Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
535.658 3.57523 0.018453 0.4369015 4.559178E-03 267.1154 2007Iri:389

vibrational zero-point energy: 267.8 cm-1
Calculated vibrational frequencies for NaF (sodium fluoride).
More spectroscopic constants are available at the NIST Physics Laboratory website:
http://physics.nist.gov/PhysRefData/MolSpec/Diatomic/Html/Tables/NaF.html
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.43690   2007Iri:389

Calculated rotational constants for NaF (sodium fluoride).

Product of moments of inertia moments of inertia
38.58451amu Å2   6.407209E-39gm cm2

Geometric Data
picture of sodium 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
rNaF 1.926 0.000 1 2 NISTDiatiomic re

Cartesians
Atom x (Å) y (Å) z (Å)
Na1 0.0000 0.0000 0.0000
F2 0.0000 0.0000 1.9259

Atom - Atom Distances bond lengths
Distances in Å
  Na1 F2
Na1   1.9259
F2 1.9259  

Calculated geometries for NaF (sodium fluoride).

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

Connectivity
Atom 1 Atom 2
Na1 F2

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1 1979HUB/HER 1Σ

Electron Affinity (eV)
Electron Affinity unc. reference
0.520 0.010 webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Dipole (Debye) Reference comment
8.160 NSRDS-NBS10  

Calculated electric dipole moments for NaF (sodium fluoride).
Electric quadrupole moment quadrupole
Quadrupole (D Å) Reference comment
xx yy zz
0.985 0.985 -1.969 1974Hel/Hel(II/6) -1.969317079+_0.720481858

Calculated electric quadrupole moments for NaF (sodium fluoride).

References
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squib reference DOI
1974Hel/Hel(II/6) Hellwege, KH and AM Hellwege (eds.). Landolt-Bornstein: Group II: Volume 6 Molecular Constants from Microwave, Molecular Beam, and Electron Spin Resonance Spectroscopy Springer-Verlag. Berlin. 1974.  
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
JANAF Chase, M.W., Jr.; Davies, C.A.; Downey, J.R., Jr.; Frurip, D.J.; McDonald, R.A.; Syverud, A.N., JANAF Thermochemical Tables (Third Edition), J. Phys. Chem. Ref. Data,Suppl. 1, 1985, 14, 1.  
NSRDS-NBS10 R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

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