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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 F2SO (Thionyl Fluoride)
1A' CS
1910171554
InChI=1S/F2OS/c1-4(2)3 INChIKey=LSJNBGSOIVSBBR-UHFFFAOYSA-N
B3LYPultrafine/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.2525 |
0.3736 |
0.0000 |
|
0.1362 |
0.2126 |
0.3736 |
O2 |
-1.0731 |
0.9800 |
0.0000 |
|
-0.5789 |
-0.9035 |
0.9800 |
F3 |
0.2525 |
-0.7676 |
1.2013 |
|
1.1477 |
-0.4355 |
-0.7676 |
F4 |
0.2525 |
-0.7676 |
-1.2013 |
|
-0.8753 |
0.8607 |
-0.7676 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
F3 |
F4 |
S1 |
| 1.4577 |
1.6570 |
1.6570 |
O2 |
1.4577 |
| 2.5009 |
2.5009 |
F3 |
1.6570 |
2.5009 |
| 2.4026 |
F4 |
1.6570 |
2.5009 |
2.4026 |
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Maximum atom distance is 2.5009Å
between atoms O2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
O2 |
S1 |
F3 |
106.649 |
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O2 |
S1 |
F4 |
106.649 |
F3 |
S1 |
F4 |
92.936 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.