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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

B3LYP/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
P1 0.0000 0.0000 0.1813   0.0000 0.1813 0.0000
F2 0.0000 1.2359 1.1499   1.2359 1.1499 0.0000
F3 0.0000 -1.2359 1.1499   -1.2359 1.1499 0.0000
F4 1.5793 0.0000 0.0446   0.0000 0.0446 1.5793
F5 -1.5793 0.0000 0.0446   0.0000 0.0446 -1.5793
F6 0.0000 0.9754 -1.3455   0.9754 -1.3455 0.0000
F7 0.0000 -0.9754 -1.3455   -0.9754 -1.3455 0.0000
Atom - Atom Distances (Å)
  P1 F2 F3 F4 F5 F6 F7
P1 1.5702 1.5702 1.5852 1.5852 1.8118 1.8118
F2 1.5702 2.4719 2.2898 2.2898 2.5090 3.3342
F3 1.5702 2.4719 2.2898 2.2898 3.3342 2.5090
F4 1.5852 2.2898 2.2898 3.1585 2.3190 2.3190
F5 1.5852 2.2898 2.2898 3.1585 2.3190 2.3190
F6 1.8118 2.5090 3.3342 2.3190 2.3190 1.9508
F7 1.8118 3.3342 2.5090 2.3190 2.3190 1.9508
Maximum atom distance is 3.3342Å 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 103.829 F2 P1 F4 93.049
F2 P1 F5 93.049 F2 P1 F6 95.513
F2 P1 F7 160.658 F3 P1 F4 93.049
F3 P1 F5 93.049 F3 P1 F6 160.658
F3 P1 F7 95.513 F4 P1 F5 170.106
F4 P1 F6 85.833 F4 P1 F7 85.833
F5 P1 F6 85.833 F5 P1 F7 85.833
F6 P1 F7 65.145

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