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 PF5 (Phosphorus pentafluoride) 1A1' D3H

1910171554
InChI=1S/F5P/c1-6(2,3,4)5 INChIKey=OBCUTHMOOONNBS-UHFFFAOYSA-N

MP2/aug-cc-pVDZ


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
P1 0.0000 0.0000 0.0000   0.0000 0.0000 0.0000
F2 0.0000 1.5892 0.0000   0.0000 1.5892 0.0000
F3 1.3763 -0.7946 0.0000   0.0000 -0.7946 1.3763
F4 -1.3763 -0.7946 0.0000   0.0000 -0.7946 -1.3763
F5 0.0000 0.0000 1.6226   1.6226 0.0000 0.0000
F6 0.0000 0.0000 -1.6226   -1.6226 0.0000 0.0000
Atom - Atom Distances (Å)
  P1 F2 F3 F4 F5 F6
P1 1.5892 1.5892 1.5892 1.6226 1.6226
F2 1.5892 2.7525 2.7525 2.2712 2.2712
F3 1.5892 2.7525 2.7525 2.2712 2.2712
F4 1.5892 2.7525 2.7525 2.2712 2.2712
F5 1.6226 2.2712 2.2712 2.2712 3.2451
F6 1.6226 2.2712 2.2712 2.2712 3.2451
Maximum atom distance is 3.2451Å between atoms F5 and F6.
picture of Phosphorus pentafluoride
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
F2 P1 F3 120.000 F2 P1 F4 120.000
F2 P1 F5 90.000 F2 P1 F6 90.000
F3 P1 F4 120.000 F3 P1 F5 90.000
F3 P1 F6 90.000 F4 P1 F5 90.000
F4 P1 F6 90.000 F5 P1 F6 180.000

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