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Experimental data for NaH (sodium hydride)

22 02 02 11 45
Other names
NAH 80; Sodium hydride; Sodium hydride (NaH);
INChI INChIKey SMILES IUPAC name
InChI=1S/Na.H MPMYQQHEHYDOCL-UHFFFAOYSA-N [NaH] Sodium hydride
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 Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 Σ 1133 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: 566.6 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for NaH (sodium hydride).
More spectroscopic constants are available at the NIST Physics Laboratory website:
http://physics.nist.gov/PhysRefData/MolSpec/Diatomic/Html/Tables/NaH.html
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

Cartesians
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

Connectivity
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
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1Σ C∞v True     6.400 6.400 1979Dag:2328 ± 0.7 C∞v 1 1
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for NaH (sodium hydride).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1Σ C∞v True       C∞v 1 1

Calculated electric quadrupole moments for NaH (sodium hydride).

References
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squib reference DOI
1979Dag:2328 PJ Dagdigian "Ground State dipole moment of NaH" J. Chem. Phys. 71(5) 2328, 1979 10.1063/1.438574
1979HUB/HER Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules, Van Nostrand Reinhold Co., 1979 10.1007/978-1-4757-0961-2
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) 10.18434/T4T59X
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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