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Experimental data for CF2 (Difluoromethylene)

22 02 02 11 45
Other names
Difluoromethylene;
INChI INChIKey SMILES IUPAC name
InChI=1S/CF2/c2-1-3 LTVOKYUPTHZZQH-UHFFFAOYSA-N F[C]F
State Conformation
1A1 C2V
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 -184.10 8.40 kJ mol-1 1997Pou/Pau:5327
Hfg(0K) enthalpy of formation -184.60 8.40 kJ mol-1 1997Pou/Pau:5327
Entropy (298.15K) entropy 240.84   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 10.35   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 38.94   J K-1 mol-1 Gurvich
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 1225   webbook       CF2 s-str
2 A1 667   webbook       CF2 sciss
3 B2 1114   webbook       CF2 a-str

vibrational zero-point energy: 1503.3 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CF2 (Difluoromethylene).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
2.95050 0.41977 0.36753 1997Pou/Pau:5327 equilibrium values

Calculated rotational constants for CF2 (Difluoromethylene).
Product of moments of inertia moments of inertia
10524.22amu3Å6   4.81900940348203E-116gm3 cm6
Geometric Data
picture of Difluoromethylene

Point Group C2v


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 1.297   1 2 1997Pou/Pau:5327
aFCF 104.858 2 1 3 1997Pou/Pau:5327

Cartesians
Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.5932
F2 0.0000 1.0282 -0.1977
F3 0.0000 -1.0282 -0.1977

Atom - Atom Distances bond lengths
Distances in Å
  C1 F2 F3
C1   1.29721.2972
F2 1.2972   2.0563
F3 1.29722.0563  

Calculated geometries for CF2 (Difluoromethylene).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle
F2 C1 F3 104.858 F2 C1 F3 104.858

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-F 2

Connectivity
Atom 1 Atom 2
C1 F2
C1 F3
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1
18887 3 1999Sch/Dav:8213 3B1
37705 1 1966Herzberg

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
11.440 0.030     webbook

Electron Affinity (eV)
Electron Affinity unc. reference
0.179 0.005 webbook
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