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 Cl3PO (Phosphoryl chloride) 1A1 C3V

1910171554
InChI=1S/Cl3OP/c1-5(2,3)4 INChIKey=XHXFXVLFKHQFAL-UHFFFAOYSA-N

MP2/6-311G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
P1 0.0000 0.0000 0.4270   0.0000 -0.0000 0.4270
O2 0.0000 0.0000 1.8887   0.0000 -0.0000 1.8887
Cl3 0.0000 1.8238 -0.4219   0.0000 1.8238 -0.4219
Cl4 1.5795 -0.9119 -0.4219   1.5795 -0.9119 -0.4219
Cl5 -1.5795 -0.9119 -0.4219   -1.5795 -0.9119 -0.4219
Atom - Atom Distances (Å)
  P1 O2 Cl3 Cl4 Cl5
P1 1.4616 2.0117 2.0117 2.0117
O2 1.4616 2.9436 2.9436 2.9436
Cl3 2.0117 2.9436 3.1589 3.1589
Cl4 2.0117 2.9436 3.1589 3.1589
Cl5 2.0117 2.9436 3.1589 3.1589
Maximum atom distance is 3.1589Å between atoms Cl4 and Cl5.
picture of Phosphoryl chloride
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 P1 Cl3 114.960 O2 P1 Cl4 114.960
O2 P1 Cl5 114.960 Cl3 P1 Cl4 103.468
Cl3 P1 Cl5 103.468 Cl4 P1 Cl5 103.468

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