|
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 S4 (Sulfur tetramer)
1A1 C2V
1910171554
InChI=1S/S4/c1-3-4-2 INChIKey=
PBE1PBE/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
1.0692 |
0.9219 |
|
1.0692 |
0.9219 |
0.0000 |
| S2 |
0.0000 |
-1.0692 |
0.9219 |
|
-1.0692 |
0.9219 |
0.0000 |
| S3 |
0.0000 |
1.5956 |
-0.9219 |
|
1.5956 |
-0.9219 |
0.0000 |
| S4 |
0.0000 |
-1.5956 |
-0.9219 |
|
-1.5956 |
-0.9219 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
S2 |
S3 |
S4 |
| S1 |
| 2.1383 |
1.9174 |
3.2405 |
| S2 |
2.1383 |
| 3.2405 |
1.9174 |
| S3 |
1.9174 |
3.2405 |
| 3.1913 |
| S4 |
3.2405 |
1.9174 |
3.1913 |
|
Maximum atom distance is 3.2405Å
between atoms S1 and S4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
S2 |
S4 |
105.937 |
|
S1 |
S3 |
S4 |
74.063 |
|
S2 |
S1 |
S3 |
105.937 |
|
S2 |
S4 |
S3 |
74.063 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.