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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 F2SO (Thionyl Fluoride)
1A' CS
1910171554
InChI=1S/F2OS/c1-4(2)3 INChIKey=LSJNBGSOIVSBBR-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 |
0.2778 |
0.4013 |
0.0000 |
|
0.1511 |
0.2331 |
0.4013 |
| O2 |
-1.1807 |
1.0431 |
0.0000 |
|
-0.6421 |
-0.9909 |
1.0431 |
| F3 |
0.2778 |
-0.8203 |
1.3246 |
|
1.2627 |
-0.4872 |
-0.8203 |
| F4 |
0.2778 |
-0.8203 |
-1.3246 |
|
-0.9605 |
0.9535 |
-0.8203 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
F3 |
F4 |
| S1 |
| 1.5935 |
1.8019 |
1.8019 |
| O2 |
1.5935 |
| 2.7119 |
2.7119 |
| F3 |
1.8019 |
2.7119 |
| 2.6492 |
| F4 |
1.8019 |
2.7119 |
2.6492 |
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Maximum atom distance is 2.7119Å
between atoms O2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
F3 |
105.846 |
|
O2 |
S1 |
F4 |
105.846 |
|
F3 |
S1 |
F4 |
94.633 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.