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

Listing of experimental data for CF (Fluoromethylidyne)

Other names
Fluoromethylidyne;
INChI SMILES IUPAC name
InChI=1/CF/c1-2 [C]F
State Conformation
2Π 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 255.20 8.00 kJ mol-1 JANAF
Hfg(0K) enthalpy of formation 251.58 8.00 kJ mol-1 JANAF
Entropy (298.15K) entropy 213.03 0.04 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 30.06   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 (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 Σ 1308 2007Iri:389      
Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
1307.93 11.08 0.093 1.41626 0.01844 651.6318 2007Iri:389

vibrational zero-point energy: 654.0 cm-1
Calculated vibrational frequencies for CF (Fluoromethylidyne).
More spectroscopic constants are available at the NIST Physics Laboratory website:
http://physics.nist.gov/PhysRefData/MolSpec/Diatomic/Html/Tables/CF.html
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  1.41626   2007Iri:389

Calculated rotational constants for CF (Fluoromethylidyne).

Product of moments of inertia moments of inertia
11.90292amu Å2   1.976557E-39gm cm2

Geometric Data
picture of Fluoromethylidyne

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
rCF 1.276   1 2 NISTdiatomic r0

Cartesians
Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.0000
F2 0.0000 0.0000 1.2718

Atom - Atom Distances bond lengths
Distances in Å
  C1 F2
C1   1.2718
F2 1.2718  

Calculated geometries for CF (Fluoromethylidyne).

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

Connectivity
Atom 1 Atom 2
C1 F2

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 2 1979HUB/HER 2Π
77.12 2 1979HUB/HER

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference Comment
9.110 0.010 9.550 0.010 webbook lower limit for EA

Electron Affinity (eV)
Electron Affinity unc. reference Comment
3.300 0.300 webbook lower limit for EA

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Dipole (Debye) Reference comment
0.645 NISTdiatomic  

Calculated electric dipole moments for CF (Fluoromethylidyne).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for CF (Fluoromethylidyne).

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  
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)  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

Got a better number? Please email us at cccbdb@nist.gov


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