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 CBr2ClF (dibromochlorofluoromethane) 1A' CS

1910171554
InChI=1S/CBr2ClF/c2-1(3,4)5 INChIKey=HEDKQVNHJZBFQR-UHFFFAOYSA-N

B97D3/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1354 0.5284 0.0000   -0.2215 0.4797 -0.1354
F2 -1.2568 1.2617 0.0000   -0.5290 1.1454 -1.2568
Cl3 1.2705 1.6185 0.0000   -0.6787 1.4694 1.2705
Br4 -0.1354 -0.6006 1.6199   1.7225 0.1340 -0.1354
Br5 -0.1354 -0.6006 -1.6199   -1.2188 -1.2245 -0.1354
Atom - Atom Distances (Å)
  C1 F2 Cl3 Br4 Br5
C1 1.3400 1.7790 1.9745 1.9745
F2 1.3400 2.5524 2.7110 2.7110
Cl3 1.7790 2.5524 3.0862 3.0862
Br4 1.9745 2.7110 3.0862 3.2398
Br5 1.9745 2.7110 3.0862 3.2398
Maximum atom distance is 3.2398Å between atoms Br4 and Br5.
picture of dibromochlorofluoromethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
F2 C1 Cl3 109.029 F2 C1 Br4 108.234
F2 C1 Br5 108.234 Cl3 C1 Br4 110.510
Cl3 C1 Br5 110.510 Br4 C1 Br5 110.254

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