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

MP3/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0331 0.3954 0.0000   0.0614 0.3906 0.0331
H2 -0.7943 1.0884 0.0000   0.1691 1.0752 -0.7943
F3 0.0331 -0.1923 1.2455   1.2006 -0.3834 0.0331
F4 0.0331 -0.1923 -1.2455   -1.2603 0.0035 0.0331
Atom - Atom Distances (Å)
  C1 H2 F3 F4
C1 1.0793 1.3772 1.3772
H2 1.0793 1.9688 1.9688
F3 1.3772 1.9688 2.4911
F4 1.3772 1.9688 2.4911
Maximum atom distance is 2.4911Å 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 129.480
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 F3 105.903 H2 C1 F4 105.903

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