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 CF3Cl (Methane, chlorotrifluoro-) 1A1 C3V

1910171554
InChI=1S/CClF3/c2-1(3,4)5 INChIKey=AFYPFACVUDMOHA-UHFFFAOYSA-N

PBEPBEultrafine_cp/6-31G*


Point group is C3v
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 -0.3637
Cl2 0.0000 0.0000 1.4287
F3 0.0000 1.2603 -0.8187
F4 1.0914 -0.6301 -0.8187
F5 -1.0914 -0.6301 -0.8187
Atom - Atom Distances (Å)
  C1 Cl2 F3 F4 F5
C1 1.7923 1.3399 1.3399 1.3399
Cl2 1.7923 2.5766 2.5766 2.5766
F3 1.3399 2.5766 2.1828 2.1828
F4 1.3399 2.5766 2.1828 2.1828
F5 1.3399 2.5766 2.1828 2.1828
Maximum atom distance is 2.5766Å between atoms Cl2 and F3.
picture of Methane, chlorotrifluoro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle

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