|
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 SFCl (Sulfur chloride fluoride)
1A' CS
1910171554
InChI=1S/ClFS/c1-3-2 INChIKey=
HSEh1PBE/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.8166 |
0.0000 |
|
-0.5412 |
-0.6116 |
0.0000 |
| F2 |
1.5639 |
0.4563 |
0.0000 |
|
-1.4735 |
0.6947 |
0.0000 |
| Cl3 |
-0.8279 |
-1.0101 |
0.0000 |
|
1.2894 |
0.2078 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
F2 |
Cl3 |
| S1 |
| 1.6049 |
2.0056 |
| F2 |
1.6049 |
| 2.8055 |
| Cl3 |
2.0056 |
2.8055 |
|
Maximum atom distance is 2.8055Å
between atoms F2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
S1 |
Cl3 |
101.404 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.