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Experimental data for Cu2 (Copper diatomic)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/2Cu ALKZAGKDWUSJED-UHFFFAOYSA-N [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 Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 Σg   265 webbook      

vibrational zero-point energy:   cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for Cu2 (Copper diatomic).
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 diatomic).
Product of moments of inertia moments of inertia
155.0227amu Å2   2.574252E-38gm cm2
Geometric Data
picture of Copper diatomic

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 diatomic).

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
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1Σg D∞h True           D∞h 0 1
2 1 1Π D∞h True           D∞h 0 1
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for Cu2 (Copper diatomic).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1Σg D∞h True       D∞h 0 1
2 1 1Π D∞h True       D∞h 0 1

Calculated electric quadrupole moments for Cu2 (Copper diatomic).

References
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squib reference DOI
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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