National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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

Listing of experimental data for CuCl (Copper monochloride)

Other names
Cuprous chloride; Copper(I) chloride; Copper chloride;
InChI=1S/ClH.Cu/h1H;/q;+1/p-1 OXBLHERUFWYNTN-UHFFFAOYSA-M [Cu]Cl Copper(I) chloride
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
Hfg(298.15K) enthalpy of formation 91.09 1.70 kJ mol-1 JANAF
Hfg(0K) enthalpy of formation 91.21 1.70 kJ mol-1 JANAF
Entropy (298.15K) entropy 237.20   J K-1 mol-1 JANAF
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity -9.47   kJ mol-1 JANAF
Heat Capacity (298.15K) heat capacity 35.26   J K-1 mol-1 JANAF
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 Σ 418 NISTdiatomic       omega e

vibrational zero-point energy: 208.8 cm-1
Calculated vibrational frequencies for CuCl (Copper monochloride).
More spectroscopic constants are available at the NIST Physics Laboratory website:
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.17825 0.17825 NISTdiatomic 63Cu 35Cl

Calculated rotational constants for CuCl (Copper monochloride).

Product of moments of inertia moments of inertia
94.57355amu Å2   1.570455E-38gm cm2
Geometric Data
picture of Copper monochloride

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
rCuCl 2.051 0.000 1 2 NISTdiatomic re


Atom x (Å) y (Å) z (Å)
Cu1 0.0000 0.0000 0.0000
Cl2 0.0000 0.0000 2.0512

Atom - Atom Distances bond lengths
Distances in Å

  Cu1 Cl2
Cu1   2.0512
Cl2 2.0512  

Calculated geometries for CuCl (Copper monochloride).

Bond descriptions

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


Atom 1 Atom 2
Cu1 Cl2
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
10.700 0.300     webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for CuCl (Copper monochloride).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for CuCl (Copper monochloride).

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squib reference DOI
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.  
NISTdiatomic NIST Diatomic Spectral Database (  
webbook NIST Chemistry Webbook (  

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