|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for S2F2 (Thio-thionyl fluoride)
1A' CS
1910171554
InChI=1S/F2S2/c1-4(2)3 INChIKey=KBYVSSUWTLBZTB-UHFFFAOYSA-N
BLYP/6-311G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.5444 |
0.1524 |
0.0000 |
|
-0.2531 |
0.0000 |
0.5055 |
S2 |
-1.1568 |
1.0138 |
0.0000 |
|
1.5282 |
0.0000 |
-0.1750 |
F3 |
0.5444 |
-1.0367 |
1.2424 |
|
-1.1334 |
1.2424 |
-0.2938 |
F4 |
0.5444 |
-1.0367 |
-1.2424 |
|
-1.1334 |
-1.2424 |
-0.2938 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
F3 |
F4 |
S1 |
| 1.9069 |
1.7197 |
1.7197 |
S2 |
1.9069 |
| 2.9398 |
2.9398 |
F3 |
1.7197 |
2.9398 |
| 2.4848 |
F4 |
1.7197 |
2.9398 |
2.4848 |
|
Maximum atom distance is 2.9398Å
between atoms S2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
F3 |
108.201 |
|
S2 |
S1 |
F4 |
108.201 |
F3 |
S1 |
F4 |
92.513 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.