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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 FClO (chlorosyl fluoride)
1A' CS
1910171554
InChI=1S/ClFO/c2-1-3 INChIKey=AXCBHWGTRNNXKG-UHFFFAOYSA-N
B3LYP/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
F1 |
-1.2581 |
-0.7827 |
0.0000 |
|
1.4053 |
0.4696 |
0.0000 |
Cl2 |
0.0000 |
0.4643 |
0.0000 |
|
-0.1076 |
-0.4517 |
0.0000 |
O3 |
1.4154 |
-0.1062 |
0.0000 |
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-1.3522 |
0.4314 |
0.0000 |
Atom - Atom Distances (Å)
|
F1 |
Cl2 |
O3 |
F1 |
| 1.7714 |
2.7578 |
Cl2 |
1.7714 |
| 1.5260 |
O3 |
2.7578 |
1.5260 |
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Maximum atom distance is 2.7578Å
between atoms F1 and O3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
F1 |
Cl2 |
O3 |
113.305 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.