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

HF/aug-cc-pVQZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8848 0.0000   0.5931 0.6566 0.0000
F2 1.2577 0.7637 0.0000   1.4452 -0.2763 0.0000
Cl3 -0.6658 -0.7166 0.0000   -0.9744 -0.0854 0.0000
Atom - Atom Distances (Å)
  C1 F2 Cl3
C1 1.2635 1.7343
F2 1.2635 2.4272
Cl3 1.7343 2.4272
Maximum atom distance is 2.4272Å 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 107.078

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