|
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)
1AG D2H
1910171554
InChI=1S/S4/c1-3-4-2 INChIKey=
B2PLYP=FULL/cc-pVDZ
Point group is D2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0000 |
0.9687 |
1.3321 |
|
1.3321 |
0.9687 |
0.0000 |
S2 |
0.0000 |
0.9687 |
-1.3321 |
|
-1.3321 |
0.9687 |
0.0000 |
S3 |
0.0000 |
-0.9687 |
1.3321 |
|
1.3321 |
-0.9687 |
0.0000 |
S4 |
0.0000 |
-0.9687 |
-1.3321 |
|
-1.3321 |
-0.9687 |
0.0000 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
S4 |
S1 |
| 2.6641 |
1.9373 |
3.2941 |
S2 |
2.6641 |
| 3.2941 |
1.9373 |
S3 |
1.9373 |
3.2941 |
| 2.6641 |
S4 |
3.2941 |
1.9373 |
2.6641 |
|
Maximum atom distance is 3.2941Å
between atoms S1 and S4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
S4 |
90.000 |
|
S1 |
S3 |
S4 |
90.000 |
S2 |
S1 |
S3 |
90.000 |
|
S2 |
S4 |
S3 |
90.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.