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 NaH (sodium hydride)

Other names
NAH 80; Sodium hydride; Sodium hydride (NaH); UN 1427;
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 124.26 19.20 kJ mol-1 JANAF
Hfg(0K) enthalpy of formation 126.21 19.20 kJ mol-1 JANAF
Entropy (298.15K) entropy 188.39   J K-1 mol-1 JANAF
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 8.73   kJ mol-1 JANAF
Heat Capacity (298.15K) heat capacity 30.29   J K-1 mol-1 webbook
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 1172 2007Iri:389      
Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
1171.968 19.703 0.175 4.90327 0.137 581.6276 2007Iri:389

vibrational zero-point energy: 586.0 cm-1
Calculated vibrational frequencies for NaH (sodium hydride).
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
  4.90327   2007Iri:389

Calculated rotational constants for NaH (sodium hydride).

Product of moments of inertia moments of inertia
3.438038amu Å2   5.709086E-40gm cm2
Geometric Data
picture of sodium hydride

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
rNaH 1.887 0.000 1 2 NISTdiatomic re


Atom x (Å) y (Å) z (Å)
Na1 0.0000 0.0000 0.0000
H2 0.0000 0.0000 1.8874

Atom - Atom Distances bond lengths
Distances in Å

  Na1 H2
Na1   1.8874
H2 1.8874  

Calculated geometries for NaH (sodium hydride).

Bond descriptions

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


Atom 1 Atom 2
Na1 H2
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1 1979HUB/HER 1Σ
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for NaH (sodium hydride).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for NaH (sodium hydride).

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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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