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 HOCN (cyanic acid) 1A' CS

1910171554
InChI=1S/CHNO/c2-1-3/h3H INChIKey=XLJMAIOERFSOGZ-UHFFFAOYSA-N

B1B95/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0796 1.3376 0.0000   1.3262 0.1913 0.0000
C2 0.0000 0.1778 0.0000   0.1771 0.0149 0.0000
O3 -0.1577 -1.1100 0.0000   -1.0929 -0.2500 0.0000
H4 0.7039 -1.5495 0.0000   -1.6030 0.5718 0.0000
Atom - Atom Distances (Å)
  N1 C2 O3 H4
N1 1.1625 2.4590 2.9538
C2 1.1625 1.2974 1.8652
O3 2.4590 1.2974 0.9672
H4 2.9538 1.8652 0.9672
Maximum atom distance is 2.9538Å between atoms N1 and H4.
picture of cyanic acid
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 O3 176.947
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 O3 H4 110.047

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