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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=
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is D2d
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0000 |
1.4454 |
0.3092 |
|
1.4454 |
0.0000 |
0.3092 |
S2 |
0.0000 |
-1.4454 |
0.3092 |
|
-1.4454 |
0.0000 |
0.3092 |
S3 |
-1.4454 |
0.0000 |
-0.3092 |
|
0.0000 |
-1.4454 |
-0.3092 |
S4 |
1.4454 |
0.0000 |
-0.3092 |
|
0.0000 |
1.4454 |
-0.3092 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
S4 |
S1 |
| 2.8907 |
2.1355 |
2.1355 |
S2 |
2.8907 |
| 2.1355 |
2.1355 |
S3 |
2.1355 |
2.1355 |
| 2.8907 |
S4 |
2.1355 |
2.1355 |
2.8907 |
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Maximum atom distance is 2.8907Å
between atoms S1 and S2.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
S4 |
47.404 |
|
S1 |
S3 |
S4 |
47.404 |
S2 |
S1 |
S3 |
47.404 |
|
S2 |
S4 |
S3 |
47.404 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.