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 BrCN (Cyanogen bromide) 1Σ C*V

1910171554
InChI=1S/CBrN/c2-1-3 INChIKey=ATDGTVJJHBUTRL-UHFFFAOYSA-N

MP2=FULL/Def2TZVPP


Point group is C∞v
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 -1.1247
N2 0.0000 0.0000 -2.2966
Br3 0.0000 0.0000 0.6521
Atom - Atom Distances (Å)
  C1 N2 Br3
C1 1.1719 1.7768
N2 1.1719 2.9488
Br3 1.7768 2.9488
Maximum atom distance is 2.9488Å between atoms N2 and Br3.
picture of Cyanogen bromide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 Br3 180.000

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