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 CNN (Diazocarbene) 3Σ- C*V

1910171554
InChI=1S/CN2/c1-3-2 INChIKey=QDZARNQKIZUXDK-UHFFFAOYSA-N

BLYP/STO-3G


Point group is C∞v
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 -1.3751
N2 0.0000 0.0000 -0.0882
N3 0.0000 0.0000 1.2669
Atom - Atom Distances (Å)
  C1 N2 N3
C1 1.2868 2.6419
N2 1.2868 1.3551
N3 2.6419 1.3551
Maximum atom distance is 2.6419Å between atoms C1 and N3.
picture of Diazocarbene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 N3 180.000

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