|
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
MP2/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.5997 |
0.1473 |
0.0000 |
|
0.4099 |
0.4378 |
0.1473 |
| S2 |
-1.2745 |
1.0222 |
0.0000 |
|
-0.8711 |
-0.9303 |
1.0222 |
| F3 |
0.5997 |
-1.0395 |
1.2338 |
|
1.3105 |
-0.4055 |
-1.0395 |
| F4 |
0.5997 |
-1.0395 |
-1.2338 |
|
-0.4907 |
1.2811 |
-1.0395 |
Atom - Atom Distances (Å)
| |
S1 |
S2 |
F3 |
F4 |
| S1 |
| 2.0684 |
1.7119 |
1.7119 |
| S2 |
2.0684 |
| 3.0472 |
3.0472 |
| F3 |
1.7119 |
3.0472 |
| 2.4675 |
| F4 |
1.7119 |
3.0472 |
2.4675 |
|
Maximum atom distance is 3.0472Å
between atoms S2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
S1 |
F3 |
107.052 |
|
S2 |
S1 |
F4 |
107.052 |
|
F3 |
S1 |
F4 |
92.226 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.