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

CCSD(T)/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0306 0.5095 0.0000   0.0785 0.5034 0.0306
H2 -0.7352 1.3031 0.0000   0.2009 1.2876 -0.7352
F3 0.0306 -0.2422 1.1041   1.0535 -0.4095 0.0306
F4 0.0306 -0.2422 -1.1041   -1.1282 -0.0691 0.0306
Atom - Atom Distances (Å)
  C1 H2 F3 F4
C1 1.1029 1.3356 1.3356
H2 1.1029 2.0478 2.0478
F3 1.3356 2.0478 2.2081
F4 1.3356 2.0478 2.2081
Maximum atom distance is 2.2081Å 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 111.504
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 F3 113.890 H2 C1 F4 113.890

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