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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/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.5399 |
0.1335 |
0.0000 |
|
-0.2754 |
0.0000 |
0.4832 |
S2 |
-1.1473 |
0.9754 |
0.0000 |
|
1.4975 |
0.0000 |
-0.1592 |
F3 |
0.5399 |
-0.9856 |
1.1674 |
|
-1.0863 |
1.1674 |
-0.2880 |
F4 |
0.5399 |
-0.9856 |
-1.1674 |
|
-1.0863 |
-1.1674 |
-0.2880 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
F3 |
F4 |
S1 |
| 1.8857 |
1.6172 |
1.6172 |
S2 |
1.8857 |
| 2.8382 |
2.8382 |
F3 |
1.6172 |
2.8382 |
| 2.3348 |
F4 |
1.6172 |
2.8382 |
2.3348 |
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Maximum atom distance is 2.8382Å
between atoms S2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
F3 |
107.997 |
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S2 |
S1 |
F4 |
107.997 |
F3 |
S1 |
F4 |
92.422 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.