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Experimental data for NaI (Sodium Iodide)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/HI.Na/h1H;/q;+1/p-1 FVAUCKIRQBBSSJ-UHFFFAOYSA-M [Na]I
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
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   258 webbook      

Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
258 1 0.1178056 0.0006477 webbook

vibrational zero-point energy:   cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for NaI (Sodium Iodide).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.11781   NISTDiatomic

Calculated rotational constants for NaI (Sodium Iodide).
Product of moments of inertia moments of inertia
143.097amu Å2   2.376219E-38gm cm2
Geometric Data
picture of Sodium Iodide

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
rNaI 2.711   1 2 NISTDiatomics

Cartesians
Atom x (Å) y (Å) z (Å)
Na1 0.0000 0.0000 0.0000
I2 0.0000 0.0000 2.7115

Atom - Atom Distances bond lengths
Distances in Å
  Na1 I2
Na1   2.7115
I2 2.7115  

Calculated geometries for NaI (Sodium Iodide).

Bond descriptions


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

Connectivity
Atom 1 Atom 2
Na1 I2
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
7.620 0.020     webbook

Electron Affinity (eV)
Electron Affinity unc. reference
0.870 0.100 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