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 BClF2 (Chlorodifluoroborane) 1A1 C2V

1910171554
InChI=1S/BClF2/c2-1(3)4 INChIKey=ARGRMFKYCQHOAU-UHFFFAOYSA-N

PBEPBE/3-21G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -0.4444   -0.4444 0.0000 0.0000
Cl2 0.0000 0.0000 1.3399   1.3399 0.0000 0.0000
F3 0.0000 1.1552 -1.1420   -1.1420 1.1552 0.0000
F4 0.0000 -1.1552 -1.1420   -1.1420 -1.1552 0.0000
Atom - Atom Distances (Å)
  B1 Cl2 F3 F4
B1 1.7843 1.3495 1.3495
Cl2 1.7843 2.7376 2.7376
F3 1.3495 2.7376 2.3105
F4 1.3495 2.7376 2.3105
Maximum atom distance is 2.7376Å between atoms Cl2 and F3.
picture of Chlorodifluoroborane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl2 B1 F3 121.125 Cl2 B1 F4 121.125
F3 B1 F4 117.750

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