|
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
PBEPBE/6-31G*
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 |
1.5852 |
0.0000 |
|
0.0000 |
-1.1209 |
1.1209 |
F3 |
1.3728 |
-0.7926 |
0.0000 |
|
0.0000 |
1.5312 |
0.4103 |
F4 |
-1.3728 |
-0.7926 |
0.0000 |
|
0.0000 |
-0.4103 |
-1.5312 |
F5 |
0.0000 |
0.0000 |
1.6102 |
|
1.6102 |
0.0000 |
0.0000 |
F6 |
0.0000 |
0.0000 |
-1.6102 |
|
-1.6102 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
|
P1 |
F2 |
F3 |
F4 |
F5 |
F6 |
P1 |
| 1.5852 |
1.5852 |
1.5852 |
1.6102 |
1.6102 |
F2 |
1.5852 |
| 2.7456 |
2.7456 |
2.2595 |
2.2595 |
F3 |
1.5852 |
2.7456 |
| 2.7456 |
2.2595 |
2.2595 |
F4 |
1.5852 |
2.7456 |
2.7456 |
| 2.2595 |
2.2595 |
F5 |
1.6102 |
2.2595 |
2.2595 |
2.2595 |
| 3.2203 |
F6 |
1.6102 |
2.2595 |
2.2595 |
2.2595 |
3.2203 |
|
Maximum atom distance is 3.2203Å
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.