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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
B3LYP/6-311G**
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
P1 |
0.0000 |
0.0000 |
0.1813 |
|
0.0000 |
0.1813 |
0.0000 |
F2 |
0.0000 |
1.2359 |
1.1499 |
|
1.2359 |
1.1499 |
0.0000 |
F3 |
0.0000 |
-1.2359 |
1.1499 |
|
-1.2359 |
1.1499 |
0.0000 |
F4 |
1.5793 |
0.0000 |
0.0446 |
|
0.0000 |
0.0446 |
1.5793 |
F5 |
-1.5793 |
0.0000 |
0.0446 |
|
0.0000 |
0.0446 |
-1.5793 |
F6 |
0.0000 |
0.9754 |
-1.3455 |
|
0.9754 |
-1.3455 |
0.0000 |
F7 |
0.0000 |
-0.9754 |
-1.3455 |
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-0.9754 |
-1.3455 |
0.0000 |
Atom - Atom Distances (Å)
|
P1 |
F2 |
F3 |
F4 |
F5 |
F6 |
F7 |
P1 |
| 1.5702 |
1.5702 |
1.5852 |
1.5852 |
1.8118 |
1.8118 |
F2 |
1.5702 |
| 2.4719 |
2.2898 |
2.2898 |
2.5090 |
3.3342 |
F3 |
1.5702 |
2.4719 |
| 2.2898 |
2.2898 |
3.3342 |
2.5090 |
F4 |
1.5852 |
2.2898 |
2.2898 |
| 3.1585 |
2.3190 |
2.3190 |
F5 |
1.5852 |
2.2898 |
2.2898 |
3.1585 |
| 2.3190 |
2.3190 |
F6 |
1.8118 |
2.5090 |
3.3342 |
2.3190 |
2.3190 |
| 1.9508 |
F7 |
1.8118 |
3.3342 |
2.5090 |
2.3190 |
2.3190 |
1.9508 |
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Maximum atom distance is 3.3342Å
between atoms F2 and F7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
P1 |
F3 |
103.829 |
|
F2 |
P1 |
F4 |
93.049 |
F2 |
P1 |
F5 |
93.049 |
|
F2 |
P1 |
F6 |
95.513 |
F2 |
P1 |
F7 |
160.658 |
|
F3 |
P1 |
F4 |
93.049 |
F3 |
P1 |
F5 |
93.049 |
|
F3 |
P1 |
F6 |
160.658 |
F3 |
P1 |
F7 |
95.513 |
|
F4 |
P1 |
F5 |
170.106 |
F4 |
P1 |
F6 |
85.833 |
|
F4 |
P1 |
F7 |
85.833 |
F5 |
P1 |
F6 |
85.833 |
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F5 |
P1 |
F7 |
85.833 |
F6 |
P1 |
F7 |
65.145 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.