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 CBr2 (dibromomethylene) 1A1 C2V

1910171554
InChI=1S/CBr2/c2-1-3 INChIKey=WNLFIUJNNYMFIZ-UHFFFAOYSA-N

PBE1PBE/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.0001   1.0001 0.0000 0.0000
Br2 0.0000 1.5516 -0.0857   -0.0857 0.0000 1.5516
Br3 0.0000 -1.5516 -0.0857   -0.0857 0.0000 -1.5516
Atom - Atom Distances (Å)
  C1 Br2 Br3
C1 1.8938 1.8938
Br2 1.8938 3.1031
Br3 1.8938 3.1031
Maximum atom distance is 3.1031Å between atoms Br2 and Br3.
picture of dibromomethylene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Br2 C1 Br3 110.030

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