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 OPCl (Phosphorus oxychloride) 1A' CS

1910171554
InChI=1S/ClOP/c1-3-2 INChIKey=

B3PW91/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
P1 0.0000 0.8463 0.0000   0.6717 -0.5147 0.0000
O2 1.4966 0.8416 0.0000   1.5783 0.6760 0.0000
Cl3 -0.7043 -1.1428 0.0000   -1.3355 0.1361 0.0000
Atom - Atom Distances (Å)
  P1 O2 Cl3
P1 1.4966 2.1101
O2 1.4966 2.9634
Cl3 2.1101 2.9634
Maximum atom distance is 2.9634Å between atoms O2 and Cl3.
picture of Phosphorus oxychloride
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 P1 Cl3 109.319

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