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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
ROMP2/STO-3G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
0.0000 |
0.0000 |
0.1806 |
|
0.0000 |
0.1806 |
0.0000 |
| F2 |
0.0000 |
1.2914 |
1.1808 |
|
1.2914 |
1.1808 |
0.0000 |
| F3 |
0.0000 |
-1.2914 |
1.1808 |
|
-1.2914 |
1.1808 |
0.0000 |
| F4 |
1.6416 |
0.0000 |
0.0603 |
|
0.0000 |
0.0603 |
1.6416 |
| F5 |
-1.6416 |
0.0000 |
0.0603 |
|
0.0000 |
0.0603 |
-1.6416 |
| F6 |
0.0000 |
0.9006 |
-1.3916 |
|
0.9006 |
-1.3916 |
0.0000 |
| F7 |
0.0000 |
-0.9006 |
-1.3916 |
|
-0.9006 |
-1.3916 |
0.0000 |
Atom - Atom Distances (Å)
| |
P1 |
F2 |
F3 |
F4 |
F5 |
F6 |
F7 |
| P1 |
| 1.6334 |
1.6334 |
1.6460 |
1.6460 |
1.8119 |
1.8119 |
| F2 |
1.6334 |
| 2.5828 |
2.3702 |
2.3702 |
2.6019 |
3.3796 |
| F3 |
1.6334 |
2.5828 |
| 2.3702 |
2.3702 |
3.3796 |
2.6019 |
| F4 |
1.6460 |
2.3702 |
2.3702 |
| 3.2831 |
2.3693 |
2.3693 |
| F5 |
1.6460 |
2.3702 |
2.3702 |
3.2831 |
| 2.3693 |
2.3693 |
| F6 |
1.8119 |
2.6019 |
3.3796 |
2.3693 |
2.3693 |
| 1.8013 |
| F7 |
1.8119 |
3.3796 |
2.6019 |
2.3693 |
2.3693 |
1.8013 |
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Maximum atom distance is 3.3796Å
between atoms F2 and F7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
P1 |
F3 |
104.483 |
|
F2 |
P1 |
F4 |
92.565 |
|
F2 |
P1 |
F5 |
92.565 |
|
F2 |
P1 |
F6 |
97.951 |
|
F2 |
P1 |
F7 |
157.565 |
|
F3 |
P1 |
F4 |
92.565 |
|
F3 |
P1 |
F5 |
92.565 |
|
F3 |
P1 |
F6 |
157.565 |
|
F3 |
P1 |
F7 |
97.951 |
|
F4 |
P1 |
F5 |
171.616 |
|
F4 |
P1 |
F6 |
86.364 |
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F4 |
P1 |
F7 |
86.364 |
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F5 |
P1 |
F6 |
86.364 |
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F5 |
P1 |
F7 |
86.364 |
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F6 |
P1 |
F7 |
59.614 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.