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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Geometry > Calculated geometry > One type of bond | |
MP2=FULL/6-311+G(3df,2p)
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| 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | 2.60 | 2.70 | 2.80 | ||||||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 2.124 | 0.276 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | SSO | Disulfur monoxide | 1.889 |
| Highest value | S4 | Sulfur tetramer | 2.605 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| S2 | Sulfur diatomic | 1.895 | 1 | 2 |
| S3 | Sulfur trimer | 1.916 | 1 | 2 |
| 1.916 | 1 | 3 | ||
| SSO | Disulfur monoxide | 1.889 | 2 | 3 |
| CH3SSH | Hydrogen methyl disulfide | 2.039 | 2 | 3 |
| Si3H8 | trisilane | 2.334 | 1 | 2 |
| 2.334 | 1 | 3 | ||
| S4 | Sulfur tetramer | 2.605 | 1 | 2 |
| 1.917 | 1 | 3 | ||
| 1.917 | 2 | 4 | ||
| 2.605 | 3 | 4 |