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

B3LYPultrafine/6-31G*


Point group is D∞h
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.6901
C2 0.0000 0.0000 -0.6901
N3 0.0000 0.0000 1.8539
N4 0.0000 0.0000 -1.8539
Atom - Atom Distances (Å)
  C1 C2 N3 N4
C1 1.3802 1.1637 2.5440
C2 1.3802 2.5440 1.1637
N3 1.1637 2.5440 3.7077
N4 2.5440 1.1637 3.7077
Maximum atom distance is 3.7077Å 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.