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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
mPW1PW91/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.7388 |
-0.6912 |
0.0000 |
|
1.0054 |
0.1124 |
0.0000 |
| O2 |
0.0000 |
0.8081 |
0.0000 |
|
-0.4831 |
-0.6478 |
0.0000 |
| F3 |
1.3954 |
0.5873 |
0.0000 |
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-1.4697 |
0.3634 |
0.0000 |
Atom - Atom Distances (Å)
| |
Cl1 |
O2 |
F3 |
| Cl1 |
| 1.6714 |
2.4878 |
| O2 |
1.6714 |
|
1.4128 |
| F3 |
2.4878 |
1.4128 |
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Maximum atom distance is 2.4878Å
between atoms Cl1 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
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Cl1 |
O2 |
F3 |
107.243 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.