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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
B3LYP/3-21G*
Point group is Cs
Atom |
Internal |
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Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Cl1 |
-0.7737 |
-0.7104 |
0.0000 |
|
1.0447 |
0.1091 |
0.0000 |
O2 |
0.0000 |
0.8625 |
0.0000 |
|
-0.5142 |
-0.6925 |
0.0000 |
F3 |
1.4614 |
0.5751 |
0.0000 |
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-1.5162 |
0.4095 |
0.0000 |
Atom - Atom Distances (Å)
|
Cl1 |
O2 |
F3 |
Cl1 |
| 1.7528 |
2.5784 |
O2 |
1.7528 |
|
1.4894 |
F3 |
2.5784 |
1.4894 |
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Maximum atom distance is 2.5784Å
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 |
105.070 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.