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 CBr3 (tribromomethyl radical) 2A1 C3V

1910171554
InChI=1S/CBr3/c2-1(3)4 INChIKey=ROWMQJJMCWDJDT-UHFFFAOYSA-N

MP3/TZVP


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.2912   0.0000 0.0000 0.2912
Br2 0.0000 1.8547 -0.0166   0.0000 1.8547 -0.0166
Br3 1.6062 -0.9274 -0.0166   1.6062 -0.9274 -0.0166
Br4 -1.6062 -0.9274 -0.0166   -1.6062 -0.9274 -0.0166
Atom - Atom Distances (Å)
  C1 Br2 Br3 Br4
C1 1.8801 1.8801 1.8801
Br2 1.8801 3.2125 3.2125
Br3 1.8801 3.2125 3.2125
Br4 1.8801 3.2125 3.2125
Maximum atom distance is 3.2125Å between atoms Br2 and Br3.
picture of tribromomethyl radical
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Br2 C1 Br3 117.374 Br2 C1 Br4 117.374
Br3 C1 Br4 117.374

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