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

Listing of experimental data for Ne2 (Neon dimer)

INChI SMILES IUPAC name
InChI=1S/Ne2/c1-2 [Ne][Ne]
State Conformation
1Σg D*H
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 (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment

Calculated vibrational frequencies for Ne2 (Neon dimer).
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 Ne2 (Neon dimer).

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

Geometric Data
picture of Neon dimer

Point Group D∞h

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
rNeNe 3.100   1 2 webbook re

Cartesians
Atom x (Å) y (Å) z (Å)
Ne1 0.0000 0.0000 0.0000
Ne2 0.0000 0.0000 3.1000

Atom - Atom Distances bond lengths
Distances in Å
  Ne1 Ne2
Ne1   3.1000
Ne2 3.1000  

Calculated geometries for Ne2 (Neon dimer).

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

Connectivity
Atom 1 Atom 2
Ne1 Ne2

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

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
20.330 0.080     webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
For a molecule with D∞h symmetry there is no dipole.
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for Ne2 (Neon dimer).

References
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squib reference DOI
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

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