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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)
1910171554
mPW1PW91/daug-cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0533 |
-0.4692 |
0.0000 |
|
-0.4662 |
0.0754 |
0.0000 |
O2 |
0.0533 |
1.0388 |
0.0000 |
|
1.0402 |
0.0041 |
0.0000 |
H3 |
-1.2790 |
-0.8032 |
0.0000 |
|
-0.8628 |
-1.2396 |
0.0000 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
H3 |
S1 |
| 1.5080 |
1.3735 |
O2 |
1.5080 |
| 2.2733 |
H3 |
1.3735 |
2.2733 |
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Maximum atom distance is 2.2733Å
between atoms O2 and H3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.