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

Listing of experimental data for Cu2 (Copper dimer)

INChI SMILES IUPAC name
InChI=1S/2Cu [Cu][Cu]
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
Hfg(298.15K) enthalpy of formation 485.34   kJ mol-1 webbook
Hfg(0K) enthalpy of formation     kJ mol-1 webbook
Entropy (298.15K) entropy 241.71   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
1 Σg 265 webbook      

vibrational zero-point energy: 132.3 cm-1
Calculated vibrational frequencies for Cu2 (Copper dimer).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.10874   webbook Be

Calculated rotational constants for Cu2 (Copper dimer).

Product of moments of inertia moments of inertia
155.0227amu Å2   2.574252E-38gm cm2

Geometric Data
picture of Copper 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
rCuCu 2.220   1 2 webbook re

Cartesians
Atom x (Å) y (Å) z (Å)
Cu1 0.0000 0.0000 0.0000
Cu2 0.0000 0.0000 2.2197

Atom - Atom Distances bond lengths
Distances in Å
  Cu1 Cu2
Cu1   2.2197
Cu2 2.2197  

Calculated geometries for Cu2 (Copper dimer).

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

Connectivity
Atom 1 Atom 2
Cu1 Cu2

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1 webbook 1Σg
20433.2 2 webbook 1Π

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
7.899 0.007     webbook

Electron Affinity (eV)
Electron Affinity unc. reference
0.840 0.150 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 Cu2 (Copper dimer).

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

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