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

BLYP/6-31G*


Point group is C∞v
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 -1.1728
N2 0.0000 0.0000 -2.3450
Br3 0.0000 0.0000 0.6700
Atom - Atom Distances (Å)
  C1 N2 Br3
C1 1.1722 1.8428
N2 1.1722 3.0150
Br3 1.8428 3.0150
Maximum atom distance is 3.0150Å 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.