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

Listing of experimental data for LiF (lithium fluoride)

Other names
Fluorolithium; Lithium fluoride; Lithium fluoride (Li3F3); Lithium fluoride (LiF); Lithium fluorure; Lithium monofluoride; NTL 50; TLD 100; TLD 700; Trilithium trifluoride;
INChI SMILES IUPAC name
InChI=1/FH.Li/h1H;/q;+1/p-1 [Li]F Lithium 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 -340.79 8.40 kJ mol-1 JANAF
Hfg(0K) enthalpy of formation -340.57 8.40 kJ mol-1 JANAF
Entropy (298.15K) entropy 200.28 0.01 J K-1 mol-1 JANAF
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 8.82   kJ mol-1 JANAF
Heat Capacity (298.15K) heat capacity 31.29   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 911 2007Iri:389      
Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
910.5727 8.207956 0.569166 1.345257 2.028749E-02 453.7076 2007Iri:389

vibrational zero-point energy: 455.3 cm-1
Calculated vibrational frequencies for LiF (lithium fluoride).
More spectroscopic constants are available at the NIST Physics Laboratory website:
http://physics.nist.gov/PhysRefData/MolSpec/Diatomic/Html/Tables/LiF.html
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  1.34526 1.34526 NISTdiatomic 7Li

Calculated rotational constants for LiF (lithium fluoride).

Product of moments of inertia moments of inertia
12.53115amu Å2   2.080879E-39gm cm2

Geometric Data
picture of lithium 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
rLiF 1.564 0.000 1 2 NISTdiatomic re 7Li 19F

Cartesians
Atom x (Å) y (Å) z (Å)
F1 0.0000 0.0000 0.0000
Li2 0.0000 0.0000 1.5639

Atom - Atom Distances bond lengths
Distances in Å
  F1 Li2
F1   1.5639
Li2 1.5639  

Calculated geometries for LiF (lithium fluoride).

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

Connectivity
Atom 1 Atom 2
F1 Li2

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

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference Comment
11.300       webbook questionable lower limit for EA of 1.35 eV

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Dipole (Debye) Reference comment
6.284 NISTdiatomic  

Calculated electric dipole moments for LiF (lithium fluoride).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for LiF (lithium fluoride).

References
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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
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.  
NISTdiatomic NIST Diatomic Spectral Database (www.physics.nist.gov/PhysRefData/MolSpec/Diatomic/index.html)  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

Got a better number? Please email us at cccbdb@nist.gov


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