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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 FOOF (Perfluoroperoxide)
1A C2
1910171554
InChI=1S/F2O2/c1-3-4-2 INChIKey=REAOZOPEJGPVCB-UHFFFAOYSA-N
B3LYP/6-31G(2df,p)
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| F1 |
0.5664 |
1.3427 |
-0.4847 |
|
1.4531 |
-0.4847 |
-0.1101 |
| O2 |
0.5664 |
0.2729 |
0.5453 |
|
0.5016 |
0.5453 |
0.3790 |
| O3 |
-0.5664 |
-0.2729 |
0.5453 |
|
-0.5016 |
0.5453 |
-0.3790 |
| F4 |
-0.5664 |
-1.3427 |
-0.4847 |
|
-1.4531 |
-0.4847 |
0.1101 |
Atom - Atom Distances (Å)
| |
F1 |
O2 |
O3 |
F4 |
| F1 |
|
1.4850 |
2.2257 |
2.9145 |
| O2 |
1.4850 |
|
1.2574 |
2.2257 |
| O3 |
2.2257 |
1.2574 |
|
1.4850 |
| F4 |
2.9145 |
2.2257 |
1.4850 |
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Maximum atom distance is 2.9145Å
between atoms F1 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F1 |
O2 |
O3 |
108.220 |
|
O2 |
O3 |
F4 |
108.220 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.