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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 C2V
1910171554
InChI=1S/S4/c1-3-4-2 INChIKey=
B3LYP/cc-pVTZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0000 |
1.0709 |
0.9210 |
|
0.9210 |
0.0000 |
1.0709 |
S2 |
0.0000 |
-1.0709 |
0.9210 |
|
0.9210 |
0.0000 |
-1.0709 |
S3 |
0.0000 |
1.6250 |
-0.9210 |
|
-0.9210 |
0.0000 |
1.6250 |
S4 |
0.0000 |
-1.6250 |
-0.9210 |
|
-0.9210 |
0.0000 |
-1.6250 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
S4 |
S1 |
| 2.1419 |
1.9236 |
3.2651 |
S2 |
2.1419 |
| 3.2651 |
1.9236 |
S3 |
1.9236 |
3.2651 |
| 3.2499 |
S4 |
3.2651 |
1.9236 |
3.2499 |
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Maximum atom distance is 3.2651Å
between atoms S1 and S4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
S4 |
106.740 |
|
S1 |
S3 |
S4 |
73.260 |
S2 |
S1 |
S3 |
106.740 |
|
S2 |
S4 |
S3 |
73.260 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.