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

MP4=FULL/cc-pVTZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.2838   0.0000 0.0000 0.2838
Br2 0.0000 1.8402 -0.0162   0.0000 1.8402 -0.0162
Br3 1.5936 -0.9201 -0.0162   1.5936 -0.9201 -0.0162
Br4 -1.5936 -0.9201 -0.0162   -1.5936 -0.9201 -0.0162
Atom - Atom Distances (Å)
  C1 Br2 Br3 Br4
C1 1.8645 1.8645 1.8645
Br2 1.8645 3.1873 3.1873
Br3 1.8645 3.1873 3.1873
Br4 1.8645 3.1873 3.1873
Maximum atom distance is 3.1873Å between atoms Br3 and Br4.
picture of tribromomethyl radical
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Br2 C1 Br3 117.462 Br2 C1 Br4 117.462
Br3 C1 Br4 117.462

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