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 LiCl (lithium chloride)

Other names
Chlorku litu; Chlorure de lithium; Lithium chloride; Lithium chloride (LiCl);
InChI=1S/ClH.Li/h1H;/q;+1/p-1 KWGKDLIKAYFUFQ-UHFFFAOYSA-M [Li]Cl Lithium chloride
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 -195.72 12.60 kJ mol-1 JANAF
Hfg(0K) enthalpy of formation -195.57 12.60 kJ mol-1 JANAF
Entropy (298.15K) entropy 212.92   J K-1 mol-1 JANAF
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 9.06   kJ mol-1 JANAF
Heat Capacity (298.15K) heat capacity 33.24   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 643 2007Iri:389      
Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
642.9545 4.47253 0.020118 0.7065225 8.01019E-03 320.5499 2007Iri:389

vibrational zero-point energy: 321.5 cm-1
Calculated vibrational frequencies for LiCl (lithium chloride).
More spectroscopic constants are available at the NIST Physics Laboratory website:
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.70652   2007Iri:389

Calculated rotational constants for LiCl (lithium chloride).

Product of moments of inertia moments of inertia
23.86amu Å2   3.962108E-39gm cm2
Geometric Data
picture of lithium chloride

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
rLiCl 2.021 0.000 1 2 NISTdiatomic re 7Li 35Cl


Atom x (Å) y (Å) z (Å)
Li1 0.0000 0.0000 0.0000
Cl2 0.0000 0.0000 2.0207

Atom - Atom Distances bond lengths
Distances in Å

  Li1 Cl2
Li1   2.0207
Cl2 2.0207  

Calculated geometries for LiCl (lithium chloride).

Bond descriptions

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


Atom 1 Atom 2
Li1 Cl2
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
9.570   10.010 0.020 webbook

Electron Affinity (eV)

Electron Affinity unc. reference
0.593 0.010 webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Dipole (Debye) Reference comment
7.085 NISTDiatomic +-0.0013

Calculated electric dipole moments for LiCl (lithium chloride).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for LiCl (lithium chloride).

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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 (  
webbook NIST Chemistry Webbook (  

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