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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
B3PW91/6-31G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.5381 |
0.1390 |
0.0000 |
|
-0.3835 |
-0.3774 |
0.1390 |
S2 |
-1.1434 |
0.9868 |
0.0000 |
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0.8150 |
0.8019 |
0.9868 |
F3 |
0.5381 |
-1.0008 |
1.1746 |
|
0.4403 |
-1.2146 |
-1.0008 |
F4 |
0.5381 |
-1.0008 |
-1.1746 |
|
-1.2073 |
0.4599 |
-1.0008 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
F3 |
F4 |
S1 |
| 1.8831 |
1.6367 |
1.6367 |
S2 |
1.8831 |
| 2.8561 |
2.8561 |
F3 |
1.6367 |
2.8561 |
| 2.3492 |
F4 |
1.6367 |
2.8561 |
2.3492 |
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Maximum atom distance is 2.8561Å
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 |
108.272 |
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S2 |
S1 |
F4 |
108.272 |
F3 |
S1 |
F4 |
91.723 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.