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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 S2F2 (Thio-thionyl fluoride)
1A' CS
1910171554
InChI=1S/F2S2/c1-4(2)3 INChIKey=KBYVSSUWTLBZTB-UHFFFAOYSA-N
B3LYP/CEP-31G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.5970 |
0.1897 |
0.0000 |
|
0.4186 |
0.4256 |
0.1897 |
S2 |
-1.2686 |
1.0347 |
0.0000 |
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-0.8896 |
-0.9045 |
1.0347 |
F3 |
0.5970 |
-1.0884 |
1.3216 |
|
1.3609 |
-0.5011 |
-1.0884 |
F4 |
0.5970 |
-1.0884 |
-1.3216 |
|
-0.5236 |
1.3523 |
-1.0884 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
F3 |
F4 |
S1 |
| 2.0481 |
1.8385 |
1.8385 |
S2 |
2.0481 |
| 3.1201 |
3.1201 |
F3 |
1.8385 |
3.1201 |
| 2.6432 |
F4 |
1.8385 |
3.1201 |
2.6432 |
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Maximum atom distance is 3.1201Å
between atoms S2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
F3 |
106.669 |
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S2 |
S1 |
F4 |
106.669 |
F3 |
S1 |
F4 |
91.917 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.