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 LiBr (Lithium Bromide)

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 -153.97   kJ mol-1 webbook
Hfg(0K) enthalpy of formation     kJ mol-1 webbook
Entropy (298.15K) entropy 224.33   J K-1 mol-1 webbook
Heat Capacity (298.15K) heat capacity 33.95   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 563 webbook       omega e

vibrational zero-point energy: 281.6 cm-1
Calculated vibrational frequencies for LiBr (Lithium Bromide).
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
  0.55540 0.55540 webbook

Calculated rotational constants for LiBr (Lithium Bromide).

Product of moments of inertia moments of inertia
30.35229amu Å2   5.040195E-39gm cm2
Geometric Data
picture of Lithium Bromide

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
rLiBr 2.170 0.000 1 2 NISTdiatomic re 7Li 79Br


Atom x (Å) y (Å) z (Å)
Li1 0.0000 0.0000 0.0000
Br2 0.0000 0.0000 2.1704

Atom - Atom Distances bond lengths
Distances in Å

  Li1 Br2
Li1   2.1704
Br2 2.1704  

Calculated geometries for LiBr (Lithium Bromide).

Bond descriptions

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


Atom 1 Atom 2
Li1 Br2
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1Σ

Ionization Energies (eV)

Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
9.300       webbook

Electron Affinity (eV)

Electron Affinity unc. reference
0.660 0.040 webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Dipole (Debye) Reference comment
7.226 NISTdiatomic mu e

Calculated electric dipole moments for LiBr (Lithium Bromide).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for LiBr (Lithium Bromide).

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squib reference DOI
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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