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Experimental data for NaLi (lithium sodium)

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INChI INChIKey SMILES IUPAC name
InChI=1S/Li.Na VVNXEADCOVSAER-UHFFFAOYSA-N [Na][Li]
InChI=1/Li.Na/rLiNa/c1-2 VVNXEADCOVSAER-BUZOBWEENA-N [Li][Na]
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 Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 Σ 256 257 1988Fel/Ver:1115       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: 128.1 cm-1 (from fundamental vibrations)
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

Cartesians
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

Connectivity
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
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State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole