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 C2N2 (Cyanogen) 1Σg D*H

1910171554
InChI=1S/C2N2/c3-1-2-4 INChIKey=JMANVNJQNLATNU-UHFFFAOYSA-N

PBEPBE/Def2TZVPP


Point group is D∞h
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.6786
C2 0.0000 0.0000 -0.6786
N3 0.0000 0.0000 1.8513
N4 0.0000 0.0000 -1.8513
Atom - Atom Distances (Å)
  C1 C2 N3 N4
C1 1.3572 1.1727 2.5299
C2 1.3572 2.5299 1.1727
N3 1.1727 2.5299 3.7026
N4 2.5299 1.1727 3.7026
Maximum atom distance is 3.7026Å between atoms N3 and N4.
picture of Cyanogen
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 N4 180.000 C2 C1 N3 180.000

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