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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
LSDA/6-31G**
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
F1 |
0.5407 |
1.3991 |
-0.4890 |
|
-0.6859 |
0.2469 |
1.3991 |
O2 |
0.5407 |
0.2826 |
0.5502 |
|
0.2310 |
0.7360 |
0.2826 |
O3 |
-0.5407 |
-0.2826 |
0.5502 |
|
0.7399 |
-0.2182 |
-0.2826 |
F4 |
-0.5407 |
-1.3991 |
-0.4890 |
|
-0.1770 |
-0.7072 |
-1.3991 |
Atom - Atom Distances (Å)
|
F1 |
O2 |
O3 |
F4 |
F1 |
|
1.5253 |
2.2533 |
2.9998 |
O2 |
1.5253 |
|
1.2201 |
2.2533 |
O3 |
2.2533 |
1.2201 |
|
1.5253 |
F4 |
2.9998 |
2.2533 |
1.5253 |
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Maximum atom distance is 2.9998Å
between atoms F1 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F1 |
O2 |
O3 |
109.819 |
|
O2 |
O3 |
F4 |
109.819 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.