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 NaLi (lithium sodium)

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 180.20 6.40 kJ mol-1 1977Zmb/Wu:4603 D00=20.7 +-1.5 kcal/mole
Hfg(0K) enthalpy of formation 178.90 6.40 kJ mol-1 1977Zmb/Wu:4603 D00=20.7 +-1.5 kcal/mole
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 257 1988Fel/Ver:111       Y10
Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
256.5412 1.622712 -4.946511E-03 0.375862 3.146547E-03 127.8168 2007Iri:389

vibrational zero-point energy: 128.3 cm-1
Calculated vibrational frequencies for NaLi (lithium sodium).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.37580 0.37580 1988Fel/Ver:1115 Y01

Calculated rotational constants for NaLi (lithium sodium).

Product of moments of inertia moments of inertia
44.85798amu Å2   7.448959E-39gm cm2
Geometric Data
picture of lithium sodium

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
rLiNa 2.889   1 2 1988Fel/Ver:1115 re


Atom x (Å) y (Å) z (Å)
Li1 0.0000 0.0000 0.0000
Na2 0.0000 0.0000 2.8890

Atom - Atom Distances bond lengths
Distances in Å

  Li1 Na2
Li1   2.8890
Na2 2.8890  

Calculated geometries for NaLi (lithium sodium).

Bond descriptions

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


Atom 1 Atom 2
Li1 Na2
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
5.050 0.040     webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Dipole (Debye) Reference comment
0.460 1972Gra/Dag:710 +-0.01 mue

Calculated electric dipole moments for NaLi (lithium sodium).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for NaLi (lithium sodium).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
39.999 5.000 1972Gra/Dag:710

Calculated electric dipole polarizability for NaLi (lithium sodium).

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squib reference DOI
1972Gra/Dag:710 J Graff, PG Dagdigian, L Wharton "Electric Resonance Spectrum of NaLi" J. Chem. Phys. 57(2), 710-714, 1972 10.1063/1.1678303
1988Fel/Ver:1115 CE Fellows, J Verges, C Amiot "The NaLi electronic ground state studied by laser induced fluorescence and Fourier transform spectroscopy" Molecular Physics 1988, 63(6), 1115-1122 10.1080/00268978800100811
2007Iri:389 KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007 10.1063/1.2436891
webbook NIST Chemistry Webbook (  

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