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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 ClOF (Chlorine hypofluorite)
1A' CS
1910171554
InChI=1S/ClFO/c1-3-2 INChIKey=OBSJTVYTJSDZEO-UHFFFAOYSA-N
HSEh1PBE/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.7679 |
-0.6983 |
0.0000 |
|
-1.0287 |
-0.1382 |
0.0000 |
| O2 |
0.0000 |
0.8518 |
0.0000 |
|
0.4840 |
0.7009 |
0.0000 |
| F3 |
1.4505 |
0.5619 |
0.0000 |
|
1.5129 |
-0.3619 |
0.0000 |
Atom - Atom Distances (Å)
| |
Cl1 |
O2 |
F3 |
| Cl1 |
| 1.7299 |
2.5514 |
| O2 |
1.7299 |
|
1.4792 |
| F3 |
2.5514 |
1.4792 |
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Maximum atom distance is 2.5514Å
between atoms Cl1 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
O2 |
F3 |
105.054 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.