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 CuF (Copper monofluoride)

Other names
Copper fluoride; copper(I) fluoride;
InChI=1S/Cu.FH/h;1H/q+1;/p-1 BMRUOURRLCCWHB-UHFFFAOYSA-M [Cu]F copper(I) fluoride
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 -12.55 16.70 kJ mol-1 JANAF
Hfg(0K) enthalpy of formation 12.22 16.70 kJ mol-1 JANAF
Entropy (298.15K) entropy 226.49 0.21 J K-1 mol-1 JANAF
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity -9.08   kJ mol-1 JANAF
Heat Capacity (298.15K) heat capacity 33.38   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 623 1979HUB/HER       omega e

vibrational zero-point energy: 311.3 cm-1
Calculated vibrational frequencies for CuF (Copper monofluoride).
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
  0.37940 0.37940 NISTdiatomic Y01

Calculated rotational constants for CuF (Copper monofluoride).

Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Copper monofluoride

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
rCuF 1.745 0.000 1 2 NISTdiatomic re


Atom x (Å) y (Å) z (Å)
Cu1 0.0000 0.0000 0.0000
F2 0.0000 0.0000 1.7449

Atom - Atom Distances bond lengths
Distances in Å

  Cu1 F2
Cu1   1.7449
F2 1.7449  

Calculated geometries for CuF (Copper monofluoride).

Bond descriptions

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


Atom 1 Atom 2
Cu1 F2
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1Σ
17543.4 2  

Ionization Energies (eV)

Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
10.800       webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Dipole (Debye) Reference comment
5.770 NISTdiatomic  

Calculated electric dipole moments for CuF (Copper monofluoride).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for CuF (Copper monofluoride).

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squib reference DOI
1979HUB/HER Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules,, Van Nostrand Reinhold Co., 1979  
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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