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Geometry for PF6 (Hexafluorophosphate neutral) 2B2 C2V

1910171554
InChI=1S/F6P/c1-7(2,3,4,5)6 INChIKey=WBPJDOUFWQVMRN-UHFFFAOYSA-N

PBEPBEultrafine/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
P1 0.0000 0.0000 -0.0012   0.0000 -0.0012 0.0000
F2 0.0000 1.1736 1.1753   1.1736 1.1753 0.0000
F3 0.0000 -1.1736 1.1753   -1.1736 1.1753 0.0000
F4 1.6064 0.0000 -0.0002   0.0000 -0.0002 1.6064
F5 -1.6064 0.0000 -0.0002   0.0000 -0.0002 -1.6064
F6 0.0000 1.1750 -1.1741   1.1750 -1.1741 0.0000
F7 0.0000 -1.1750 -1.1741   -1.1750 -1.1741 0.0000
Atom - Atom Distances (Å)
  P1 F2 F3 F4 F5 F6 F7
P1 1.6618 1.6618 1.6064 1.6064 1.6602 1.6602
F2 1.6618 2.3472 2.3108 2.3108 2.3494 3.3220
F3 1.6618 2.3472 2.3108 2.3108 3.3220 2.3494
F4 1.6064 2.3108 2.3108 3.2128 2.3107 2.3107
F5 1.6064 2.3108 2.3108 3.2128 2.3107 2.3107
F6 1.6602 2.3494 3.3220 2.3107 2.3107 2.3500
F7 1.6602 3.3220 2.3494 2.3107 2.3107 2.3500
Maximum atom distance is 3.3220Å between atoms F2 and F7.
picture of Hexafluorophosphate neutral
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
F2 P1 F3 89.859 F2 P1 F4 89.976
F2 P1 F5 89.976 F2 P1 F6 90.020
F2 P1 F7 179.878 F3 P1 F4 89.976
F3 P1 F5 89.976 F3 P1 F6 179.878
F3 P1 F7 90.020 F4 P1 F5 179.931
F4 P1 F6 90.024 F4 P1 F7 90.024
F5 P1 F6 90.024 F5 P1 F7 90.024
F6 P1 F7 90.102

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