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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for S8 (Octasulfur)
1A1 D4D
1910171554
InChI=1S/S8/c1-2-4-6-8-7-5-3-1 INChIKey=JLQNHALFVCURHW-UHFFFAOYSA-N
MP3/6-31G*
Point group is D4d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
2.3723 |
0.5031 |
|
2.3723 |
0.0000 |
0.5031 |
| S2 |
2.3723 |
0.0000 |
0.5031 |
|
0.0000 |
2.3723 |
0.5031 |
| S3 |
0.0000 |
-2.3723 |
0.5031 |
|
-2.3723 |
0.0000 |
0.5031 |
| S4 |
-2.3723 |
0.0000 |
0.5031 |
|
0.0000 |
-2.3723 |
0.5031 |
| S5 |
-1.6775 |
1.6775 |
-0.5031 |
|
1.6775 |
-1.6775 |
-0.5031 |
| S6 |
-1.6775 |
-1.6775 |
-0.5031 |
|
-1.6775 |
-1.6775 |
-0.5031 |
| S7 |
1.6775 |
-1.6775 |
-0.5031 |
|
-1.6775 |
1.6775 |
-0.5031 |
| S8 |
1.6775 |
1.6775 |
-0.5031 |
|
1.6775 |
1.6775 |
-0.5031 |
Atom - Atom Distances (Å)
| |
S1 |
S2 |
S3 |
S4 |
S5 |
S6 |
S7 |
S8 |
| S1 |
| 3.3550 |
4.7446 |
3.3550 |
2.0759 |
4.4975 |
4.4975 |
2.0759 |
| S2 |
3.3550 |
| 3.3550 |
4.7446 |
4.4975 |
4.4975 |
2.0759 |
2.0759 |
| S3 |
4.7446 |
3.3550 |
| 3.3550 |
4.4975 |
2.0759 |
2.0759 |
4.4975 |
| S4 |
3.3550 |
4.7446 |
3.3550 |
| 2.0759 |
2.0759 |
4.4975 |
4.4975 |
| S5 |
2.0759 |
4.4975 |
4.4975 |
2.0759 |
| 3.3550 |
4.7446 |
3.3550 |
| S6 |
4.4975 |
4.4975 |
2.0759 |
2.0759 |
3.3550 |
| 3.3550 |
4.7446 |
| S7 |
4.4975 |
2.0759 |
2.0759 |
4.4975 |
4.7446 |
3.3550 |
| 3.3550 |
| S8 |
2.0759 |
2.0759 |
4.4975 |
4.4975 |
3.3550 |
4.7446 |
3.3550 |
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Maximum atom distance is 4.7446Å
between atoms S5 and S7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
S5 |
S4 |
107.818 |
|
S1 |
S8 |
S2 |
107.818 |
|
S2 |
S7 |
S3 |
107.818 |
|
S3 |
S6 |
S4 |
107.818 |
|
S5 |
S1 |
S8 |
107.818 |
|
S5 |
S4 |
S6 |
107.818 |
|
S6 |
S3 |
S7 |
107.818 |
|
S7 |
S2 |
S8 |
107.818 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.