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 CFCl (chlorofluoromethylene) 1A' CS

1910171554
InChI=1S/CClF/c2-1-3 INChIKey=KYKAJFCTULSVSH-UHFFFAOYSA-N

B3LYPultrafine/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.9112 0.0000   0.6089 0.6779 0.0000
F2 1.2893 0.7739 0.0000   1.4763 -0.2859 0.0000
Cl3 -0.6826 -0.7313 0.0000   -0.9965 -0.0879 0.0000
Atom - Atom Distances (Å)
  C1 F2 Cl3
C1 1.2966 1.7787
F2 1.2966 2.4807
Cl3 1.7787 2.4807
Maximum atom distance is 2.4807Å between atoms F2 and Cl3.
picture of chlorofluoromethylene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
F2 C1 Cl3 106.487

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