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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 S8 (Octasulfur)
1A1 D4D
1910171554
InChI=1S/S8/c1-2-4-6-8-7-5-3-1 INChIKey=JLQNHALFVCURHW-UHFFFAOYSA-N
B2PLYP=FULLultrafine/6-31G*
Point group is D4d
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.0000 |
2.3991 |
0.4939 |
S2 |
2.3991 |
0.0000 |
0.4939 |
S3 |
0.0000 |
-2.3991 |
0.4939 |
S4 |
-2.3991 |
0.0000 |
0.4939 |
S5 |
-1.6964 |
1.6964 |
-0.4939 |
S6 |
-1.6964 |
-1.6964 |
-0.4939 |
S7 |
1.6964 |
-1.6964 |
-0.4939 |
S8 |
1.6964 |
1.6964 |
-0.4939 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
S4 |
S5 |
S6 |
S7 |
S8 |
S1 |
| 3.3928 |
4.7981 |
3.3928 |
2.0850 |
4.5416 |
4.5416 |
2.0850 |
S2 |
3.3928 |
| 3.3928 |
4.7981 |
4.5416 |
4.5416 |
2.0850 |
2.0850 |
S3 |
4.7981 |
3.3928 |
| 3.3928 |
4.5416 |
2.0850 |
2.0850 |
4.5416 |
S4 |
3.3928 |
4.7981 |
3.3928 |
| 2.0850 |
2.0850 |
4.5416 |
4.5416 |
S5 |
2.0850 |
4.5416 |
4.5416 |
2.0850 |
| 3.3928 |
4.7981 |
3.3928 |
S6 |
4.5416 |
4.5416 |
2.0850 |
2.0850 |
3.3928 |
| 3.3928 |
4.7981 |
S7 |
4.5416 |
2.0850 |
2.0850 |
4.5416 |
4.7981 |
3.3928 |
| 3.3928 |
S8 |
2.0850 |
2.0850 |
4.5416 |
4.5416 |
3.3928 |
4.7981 |
3.3928 |
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Maximum atom distance is 4.7981Å
between atoms S1 and S3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S5 |
S4 |
108.898 |
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S1 |
S8 |
S2 |
108.898 |
S2 |
S7 |
S3 |
108.898 |
|
S3 |
S6 |
S4 |
108.898 |
S5 |
S1 |
S8 |
108.898 |
|
S5 |
S4 |
S6 |
108.898 |
S6 |
S3 |
S7 |
108.898 |
|
S7 |
S2 |
S8 |
108.898 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.