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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
MP2=FULL/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.5338 |
0.1502 |
0.0000 |
|
-0.3805 |
-0.3744 |
0.1502 |
| S2 |
-1.1343 |
0.9807 |
0.0000 |
|
0.8085 |
0.7956 |
0.9807 |
| F3 |
0.5338 |
-1.0053 |
1.1693 |
|
0.4397 |
-1.2078 |
-1.0053 |
| F4 |
0.5338 |
-1.0053 |
-1.1693 |
|
-1.2006 |
0.4591 |
-1.0053 |
Atom - Atom Distances (Å)
| |
S1 |
S2 |
F3 |
F4 |
| S1 |
| 1.8634 |
1.6439 |
1.6439 |
| S2 |
1.8634 |
| 2.8450 |
2.8450 |
| F3 |
1.6439 |
2.8450 |
| 2.3386 |
| F4 |
1.6439 |
2.8450 |
2.3386 |
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Maximum atom distance is 2.8450Å
between atoms S2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
S1 |
F3 |
108.257 |
|
S2 |
S1 |
F4 |
108.257 |
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F3 |
S1 |
F4 |
90.681 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.