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 (hydrogen isocyanide cation) 2Σ C*V

1910171554
InChI=1S/CHN/c1-2/h2H/q+1 INChIKey=

mPW1PW91/6-31G*


Point group is C∞v
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 -0.7233
N2 0.0000 0.0000 0.4150
H3 0.0000 0.0000 1.4351
Atom - Atom Distances (Å)
  C1 N2 H3
C1 1.1383 2.1584
N2 1.1383 1.0202
H3 2.1584 1.0202
Maximum atom distance is 2.1584Å between atoms C1 and H3.
picture of hydrogen isocyanide cation
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H3 180.000

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