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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 S4 (Sulfur tetramer)
1A1 D2D
1910171554
InChI=1S/S4/c1-2-4-3-1 INChIKey=
wB97X-D/STO-3G
Point group is D2d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
1.4749 |
0.2477 |
|
1.0966 |
0.9864 |
0.2477 |
| S2 |
0.0000 |
-1.4749 |
0.2477 |
|
-1.0966 |
-0.9864 |
0.2477 |
| S3 |
-1.4749 |
0.0000 |
-0.2477 |
|
0.9864 |
-1.0966 |
-0.2477 |
| S4 |
1.4749 |
0.0000 |
-0.2477 |
|
-0.9864 |
1.0966 |
-0.2477 |
Atom - Atom Distances (Å)
| |
S1 |
S2 |
S3 |
S4 |
| S1 |
| 2.9499 |
2.1439 |
2.1439 |
| S2 |
2.9499 |
| 2.1439 |
2.1439 |
| S3 |
2.1439 |
2.1439 |
| 2.9499 |
| S4 |
2.1439 |
2.1439 |
2.9499 |
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Maximum atom distance is 2.9499Å
between atoms S1 and S2.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
S2 |
S4 |
46.530 |
|
S1 |
S3 |
S4 |
46.530 |
|
S2 |
S1 |
S3 |
46.530 |
|
S2 |
S4 |
S3 |
46.530 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.