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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
PBEPBE/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 |
0.1870 |
|
0.0000 |
0.0000 |
0.1870 |
F2 |
0.0000 |
1.3425 |
1.2238 |
|
0.0000 |
1.3425 |
1.2238 |
F3 |
0.0000 |
-1.3425 |
1.2238 |
|
0.0000 |
-1.3425 |
1.2238 |
F4 |
1.6979 |
0.0000 |
0.0479 |
|
1.6979 |
0.0000 |
0.0479 |
F5 |
-1.6979 |
0.0000 |
0.0479 |
|
-1.6979 |
0.0000 |
0.0479 |
F6 |
0.0000 |
0.9997 |
-1.4275 |
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0.0000 |
0.9997 |
-1.4275 |
F7 |
0.0000 |
-0.9997 |
-1.4275 |
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0.0000 |
-0.9997 |
-1.4275 |
Atom - Atom Distances (Å)
|
P1 |
F2 |
F3 |
F4 |
F5 |
F6 |
F7 |
P1 |
| 1.6962 |
1.6962 |
1.7036 |
1.7036 |
1.8990 |
1.8990 |
F2 |
1.6962 |
| 2.6850 |
2.4633 |
2.4633 |
2.6734 |
3.5377 |
F3 |
1.6962 |
2.6850 |
| 2.4633 |
2.4633 |
3.5377 |
2.6734 |
F4 |
1.7036 |
2.4633 |
2.4633 |
| 3.3959 |
2.4615 |
2.4615 |
F5 |
1.7036 |
2.4633 |
2.4633 |
3.3959 |
| 2.4615 |
2.4615 |
F6 |
1.8990 |
2.6734 |
3.5377 |
2.4615 |
2.4615 |
| 1.9994 |
F7 |
1.8990 |
3.5377 |
2.6734 |
2.4615 |
2.4615 |
1.9994 |
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Maximum atom distance is 3.5377Å
between atoms F2 and F7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
P1 |
F3 |
104.642 |
|
F2 |
P1 |
F4 |
92.861 |
F2 |
P1 |
F5 |
92.861 |
|
F2 |
P1 |
F6 |
95.914 |
F2 |
P1 |
F7 |
159.444 |
|
F3 |
P1 |
F4 |
92.861 |
F3 |
P1 |
F5 |
92.861 |
|
F3 |
P1 |
F6 |
159.444 |
F3 |
P1 |
F7 |
95.914 |
|
F4 |
P1 |
F5 |
170.633 |
F4 |
P1 |
F6 |
86.019 |
|
F4 |
P1 |
F7 |
86.019 |
F5 |
P1 |
F6 |
86.019 |
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F5 |
P1 |
F7 |
86.019 |
F6 |
P1 |
F7 |
63.530 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.