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Experimental data for CH2F (fluoromethyl radical)

22 02 02 11 45
Other names
Methyl, fluoro-; Methyl radical, fluoro-;
INChI INChIKey SMILES IUPAC name
InChI=1S/CH2F/c1-2/h1H2 VUWZPRWSIVNGKG-UHFFFAOYSA-N [CH2]F
State Conformation
2A CS
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 -30.39 0.50 kJ mol-1 2018Gan/Kal:5993-6006
Hfg(0K) enthalpy of formation   0.50 kJ mol-1 2018Gan/Kal:5993-6006
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 A1 3044   webbook      
3 A1 1170          
4 B1 300          
5 B2 3184          

Calculated vibrational frequencies for CH2F (fluoromethyl radical).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment

Calculated rotational constants for CH2F (fluoromethyl radical).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of fluoromethyl radical

Point Group Cs


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

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for CH2F (fluoromethyl radical).

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
H-C 2

Connectivity
Atom 1 Atom 2
C1 F2
C1 H3
C1 H4
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 2   2A

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
9.040 0.010     webbook

Electron Affinity (eV)
Electron Affinity unc. reference
0.250 0.180 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 2A Cs True           Cs 2 3
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 CH2F (fluoromethyl radical).
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 2A Cs True       Cs 2 3

Calculated electric quadrupole moments for CH2F (fluoromethyl radical).

References
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squib reference DOI
2018Gan/Kal:5993-6006 Á Ganyecz, M Kállay, J Csontos "High Accuracy Quantum Chemical and Thermochemical Network Data for the Heats of Formation of Fluorinated and Chlorinated Methanes and Ethanes" J. Phys. Chem. A 2018, 122, 5993−6006 10.1021/acs.jpca.8b00614
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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