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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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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 |
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Maximum atom distance is 3.2451Å
between atoms F5 and F6.
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.