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Experimental data for ClF (Chlorine monofluoride)

22 02 02 11 45
Other names
Chlorine fluoride; Chlorine monofluoride; Chlorofluoride; Fluorine chloride;
INChI INChIKey SMILES IUPAC name
InChI=1S/ClF/c1-2 OMRRUNXAWXNVFW-UHFFFAOYSA-N ClF Chlorine 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 -50.29 0.42 kJ mol-1 JANAF
Hfg(0K) enthalpy of formation -50.20 0.42 kJ mol-1 JANAF
Entropy (298.15K) entropy 217.94   J K-1 mol-1 JANAF
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 8.91   kJ mol-1 JANAF
Heat Capacity (298.15K) heat capacity 32.06   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 Σ 773 783 2007Iri:389      

Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
783.4534 4.9487 -0.0176 0.5164805 0.0043385 390.51 2007Iri:389

vibrational zero-point energy: 386.7 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for ClF (Chlorine monofluoride).
More spectroscopic constants are available at the NIST Physics Laboratory website:
http://physics.nist.gov/PhysRefData/MolSpec/Diatomic/Html/Tables/ClF.html
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.51648   2007Iri:389

Calculated rotational constants for ClF (Chlorine monofluoride).
Product of moments of inertia moments of inertia
32.63943amu Å2   5.41999E-39gm cm2
Geometric Data
picture of Chlorine 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
rFCl 1.628 0.000 1 2 NISTdiatomic re Cl(35)

Cartesians
Atom x (Å) y (Å) z (Å)
F1 0.0000 0.0000 0.0000
Cl2 0.0000 0.0000 1.6283

Atom - Atom Distances bond lengths
Distances in Å
  F1 Cl2
F1   1.6283
Cl2 1.6283  

Calculated geometries for ClF (Chlorine monofluoride).

Bond descriptions


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

Connectivity
Atom 1 Atom 2
F1 Cl2
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1 1979HUB/HER 1Σ+

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
12.660 0.010 12.770   webbook

Electron Affinity (eV)
Electron Affinity unc. reference
2.860 0.200 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 1Σ+ C∞v True       0.880 NSRDS-NBS10 MW C∞v 1 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 ClF (Chlorine monofluoride).
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 1Σ+ C∞v True -0.670 -0.670 1.340   1.34+-1.0 C∞v 1 1

Calculated electric quadrupole moments for ClF (Chlorine monofluoride).

References
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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 10.1007/978-1-4757-0961-2
2007Iri:389 KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007 10.1063/1.2436891
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 (www.physics.nist.gov/PhysRefData/MolSpec/Diatomic/index.html) 10.18434/T4T59X
NSRDS-NBS10 R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967 10.6028/NBS.NSRDS.10
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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