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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 SFCl (Sulfur chloride fluoride)
1A' CS
1910171554
InChI=1S/ClFS/c1-3-2 INChIKey=
B3LYP/Def2TZVPP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0000 |
0.8234 |
0.0000 |
|
0.5488 |
0.6139 |
0.0000 |
F2 |
1.5781 |
0.4593 |
0.0000 |
|
1.4826 |
-0.7093 |
0.0000 |
Cl3 |
-0.8355 |
-1.0181 |
0.0000 |
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-1.3014 |
-0.2023 |
0.0000 |
Atom - Atom Distances (Å)
|
S1 |
F2 |
Cl3 |
S1 |
| 1.6195 |
2.0222 |
F2 |
1.6195 |
| 2.8298 |
Cl3 |
2.0222 |
2.8298 |
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Maximum atom distance is 2.8298Å
between atoms F2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
F2 |
S1 |
Cl3 |
101.408 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.