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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 PF6 (Hexafluorophosphate neutral)
2B2 C2V
1910171554
InChI=1S/F6P/c1-7(2,3,4,5)6 INChIKey=WBPJDOUFWQVMRN-UHFFFAOYSA-N
PBEPBEultrafine/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
0.0000 |
0.0000 |
-0.0012 |
|
0.0000 |
-0.0012 |
0.0000 |
| F2 |
0.0000 |
1.1736 |
1.1753 |
|
1.1736 |
1.1753 |
0.0000 |
| F3 |
0.0000 |
-1.1736 |
1.1753 |
|
-1.1736 |
1.1753 |
0.0000 |
| F4 |
1.6064 |
0.0000 |
-0.0002 |
|
0.0000 |
-0.0002 |
1.6064 |
| F5 |
-1.6064 |
0.0000 |
-0.0002 |
|
0.0000 |
-0.0002 |
-1.6064 |
| F6 |
0.0000 |
1.1750 |
-1.1741 |
|
1.1750 |
-1.1741 |
0.0000 |
| F7 |
0.0000 |
-1.1750 |
-1.1741 |
|
-1.1750 |
-1.1741 |
0.0000 |
Atom - Atom Distances (Å)
| |
P1 |
F2 |
F3 |
F4 |
F5 |
F6 |
F7 |
| P1 |
| 1.6618 |
1.6618 |
1.6064 |
1.6064 |
1.6602 |
1.6602 |
| F2 |
1.6618 |
| 2.3472 |
2.3108 |
2.3108 |
2.3494 |
3.3220 |
| F3 |
1.6618 |
2.3472 |
| 2.3108 |
2.3108 |
3.3220 |
2.3494 |
| F4 |
1.6064 |
2.3108 |
2.3108 |
| 3.2128 |
2.3107 |
2.3107 |
| F5 |
1.6064 |
2.3108 |
2.3108 |
3.2128 |
| 2.3107 |
2.3107 |
| F6 |
1.6602 |
2.3494 |
3.3220 |
2.3107 |
2.3107 |
| 2.3500 |
| F7 |
1.6602 |
3.3220 |
2.3494 |
2.3107 |
2.3107 |
2.3500 |
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Maximum atom distance is 3.3220Å
between atoms F2 and F7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
P1 |
F3 |
89.859 |
|
F2 |
P1 |
F4 |
89.976 |
|
F2 |
P1 |
F5 |
89.976 |
|
F2 |
P1 |
F6 |
90.020 |
|
F2 |
P1 |
F7 |
179.878 |
|
F3 |
P1 |
F4 |
89.976 |
|
F3 |
P1 |
F5 |
89.976 |
|
F3 |
P1 |
F6 |
179.878 |
|
F3 |
P1 |
F7 |
90.020 |
|
F4 |
P1 |
F5 |
179.931 |
|
F4 |
P1 |
F6 |
90.024 |
|
F4 |
P1 |
F7 |
90.024 |
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F5 |
P1 |
F6 |
90.024 |
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F5 |
P1 |
F7 |
90.024 |
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F6 |
P1 |
F7 |
90.102 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.