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II.A.1. (XV.A.)

Listing of experimental data for Na2Cl2 (Disodium dichloride)

Other names
Sodium chloride; Sodium chloride dimer;
INChI SMILES IUPAC name
InChI=1/2Cl.2Na [Na]1Cl[Na]Cl1
State Conformation
1Ag C2H
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 -566.10 8.40 kJ mol-1 JANAF
Hfg(0K) enthalpy of formation -562.47 8.40 kJ mol-1 JANAF
Entropy (298.15K) entropy 325.43   J K-1 mol-1 JANAF
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 18.45   kJ mol-1 JANAF
Heat Capacity (298.15K) heat capacity 78.77   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

Calculated vibrational frequencies for Na2Cl2 (Disodium dichloride).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
       

Calculated rotational constants for Na2Cl2 (Disodium dichloride).

Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6

Geometric Data
picture of Disodium dichloride

Point Group D2h

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
rNaCl 2.584   1 2 1992Kuchitsu(II/21)
aClNaCl 101.4 2 1 3 1992Kuchitsu(II/21)

Cartesians
Atom x (Å) y (Å) z (Å)
Na1 0.0000 0.0000 0.0000
Cl2 1.9990 -1.6366 0.0000
Cl3 -1.9990 -1.6366 0.0000
Na4 0.0000 -3.2732 0.0000

Atom - Atom Distances bond lengths
Distances in Å
  Na1 Cl2 Cl3 Na4
Na1   2.58352.58353.2732
Cl2 2.5835   3.99802.5835
Cl3 2.58353.9980   2.5835
Na4 3.27322.58352.5835  

Calculated geometries for Na2Cl2 (Disodium dichloride).

Experimental Bond Angles (degrees) from cartesians bond angles
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Na1 Cl2 Na4 78.615 Na1 Cl3 Na4 78.615
Cl2 Na1 Cl3 101.385 Cl2 Na4 Cl3 101.385

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
Na-Cl 4

Connectivity
Atom 1 Atom 2
Na1 Cl2
Na1 Cl3
Cl2 Na4
Cl3 Na4

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1Ag

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
    10.300   webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
For a molecule with D2h symmetry there is no dipole.
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for Na2Cl2 (Disodium dichloride).

References
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squib reference DOI
1992Kuchitsu(II/21) Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 21: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1992.  
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.  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

Got a better number? Please email us at cccbdb@nist.gov


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