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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for S2F2 (Thio-thionyl fluoride)
1A' CS
1910171554
InChI=1S/F2S2/c1-4(2)3 INChIKey=KBYVSSUWTLBZTB-UHFFFAOYSA-N
PBEPBE/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.5413 |
0.1389 |
0.0000 |
|
0.3732 |
0.3921 |
0.1389 |
| S2 |
-1.1503 |
1.0045 |
0.0000 |
|
-0.7930 |
-0.8332 |
1.0045 |
| F3 |
0.5413 |
-1.0164 |
1.2001 |
|
1.2425 |
-0.4353 |
-1.0164 |
| F4 |
0.5413 |
-1.0164 |
-1.2001 |
|
-0.4961 |
1.2195 |
-1.0164 |
Atom - Atom Distances (Å)
| |
S1 |
S2 |
F3 |
F4 |
| S1 |
| 1.9002 |
1.6658 |
1.6658 |
| S2 |
1.9002 |
| 2.8958 |
2.8958 |
| F3 |
1.6658 |
2.8958 |
| 2.4002 |
| F4 |
1.6658 |
2.8958 |
2.4002 |
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Maximum atom distance is 2.8958Å
between atoms S2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
S1 |
F3 |
108.418 |
|
S2 |
S1 |
F4 |
108.418 |
|
F3 |
S1 |
F4 |
92.181 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.