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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
CCD/6-31+G**
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
F1 |
0.6049 |
1.3023 |
-0.4807 |
|
1.4307 |
-0.4807 |
-0.1224 |
O2 |
0.6049 |
0.2572 |
0.5408 |
|
0.5238 |
0.5408 |
0.3971 |
O3 |
-0.6049 |
-0.2572 |
0.5408 |
|
-0.5238 |
0.5408 |
-0.3971 |
F4 |
-0.6049 |
-1.3023 |
-0.4807 |
|
-1.4307 |
-0.4807 |
0.1224 |
Atom - Atom Distances (Å)
|
F1 |
O2 |
O3 |
F4 |
F1 |
|
1.4615 |
2.2224 |
2.8718 |
O2 |
1.4615 |
|
1.3145 |
2.2224 |
O3 |
2.2224 |
1.3145 |
|
1.4615 |
F4 |
2.8718 |
2.2224 |
1.4615 |
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Maximum atom distance is 2.8718Å
between atoms F1 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F1 |
O2 |
O3 |
106.248 |
|
O2 |
O3 |
F4 |
106.248 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.