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 NaBr (Sodium 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 -143.93   kJ mol-1 webbook
Hfg(0K) enthalpy of formation     kJ mol-1 webbook
Entropy (298.15K) entropy 241.22   J K-1 mol-1 webbook
Heat Capacity (298.15K) heat capacity 36.32   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 302 webbook       omega e

vibrational zero-point energy: 151.1 cm-1
Calculated vibrational frequencies for NaBr (Sodium 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
  0.15125 0.15125 webbook Be

Calculated rotational constants for NaBr (Sodium Bromide).

Product of moments of inertia moments of inertia
111.453amu Å2   1.850749E-38gm cm2
Geometric Data
picture of Sodium 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
rNaBr 2.502 0.000 1 2 NISTdiatomic re 23Na 79Br


Atom x (Å) y (Å) z (Å)
Na1 0.0000 0.0000 0.0000
Br2 0.0000 0.0000 2.5020

Atom - Atom Distances bond lengths
Distances in Å

  Na1 Br2
Na1   2.5020
Br2 2.5020  

Calculated geometries for NaBr (Sodium Bromide).

Bond descriptions

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


Atom 1 Atom 2
Na1 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
8.300 0.100     webbook

Electron Affinity (eV)

Electron Affinity unc. reference
0.788 0.010 webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Dipole (Debye) Reference comment
9.092 NISTdiatomic mu e

Calculated electric dipole moments for NaBr (Sodium Bromide).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for NaBr (Sodium 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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