return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CHF2 (difluoromethyl radical) 2A CS

1910171554
InChI=1S/CHF2/c2-1-3/h1H INChIKey=JNCMHMUGTWEVOZ-UHFFFAOYSA-N

MP2/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0302 0.5034 0.0000   0.0000 0.4927 0.1077
H2 -0.7243 1.2877 0.0000   0.0000 1.3842 -0.5165
F3 0.0302 -0.2393 1.0920   1.0920 -0.2411 -0.0072
F4 0.0302 -0.2393 -1.0920   -1.0920 -0.2411 -0.0072
Atom - Atom Distances (Å)
  C1 H2 F3 F4
C1 1.0883 1.3207 1.3207
H2 1.0883 2.0233 2.0233
F3 1.3207 2.0233 2.1840
F4 1.3207 2.0233 2.1840
Maximum atom distance is 2.1840Å between atoms F3 and F4.
picture of difluoromethyl radical
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
F3 C1 F4 111.554
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 F3 113.911 H2 C1 F4 113.911

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.