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 COH (Hydroxymethylidyne) 2A' CS

1910171554
InChI=1S/CHO/c1-2/h2H INChIKey=

M06-2X/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0597 0.7879 0.0000   0.7812 0.1187 0.0000
O2 0.0597 -0.4806 0.0000   -0.4838 0.0234 0.0000
H3 -0.8352 -0.8822 0.0000   -0.8170 -0.8992 0.0000
Atom - Atom Distances (Å)
  C1 O2 H3
C1 1.2685 1.8948
O2 1.2685 0.9809
H3 1.8948 0.9809
Maximum atom distance is 1.8948Å between atoms C1 and H3.
picture of Hydroxymethylidyne
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

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