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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 FOO (Dioxygen monofluoride radical)
2A" CS
1910171554
InChI=1S/FO2/c1-3-2 INChIKey=GQRAHKRZRKCZPQ-UHFFFAOYSA-N
B3LYPultrafine/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.1447 |
0.2151 |
0.0000 |
|
-1.1332 |
0.2691 |
0.0000 |
| O2 |
0.0000 |
0.5731 |
0.0000 |
|
-0.2331 |
-0.5236 |
0.0000 |
| F3 |
-1.0175 |
-0.7007 |
0.0000 |
|
1.2146 |
0.2262 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
F3 |
| O1 |
|
1.1994 |
2.3482 |
| O2 |
1.1994 |
| 1.6303 |
| F3 |
2.3482 |
1.6303 |
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Maximum atom distance is 2.3482Å
between atoms O1 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
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O1 |
O2 |
F3 |
111.252 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.