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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 | |
MP2/6-31G
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| 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | 3.00 | 3.20 | 3.40 | 3.60 | ||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 2.289 | 0.244 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | S2F2 | Thio-thionyl fluoride | 2.001 |
| Highest value | S4 | Sulfur tetramer | 3.204 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| S2- | sulfur diatomic anion | 2.235 | 1 | 2 |
| S2 | Sulfur diatomic | 2.126 | 1 | 2 |
| S2+ | sulfur diatomic cation | 2.179 | 1 | 2 |
| HS2 | Thiosulfeno radical | 2.174 | 1 | 2 |
| H2S2 | Disulfane | 2.281 | 1 | 2 |
| H2S2+ | hydrogen disulfide cation | 2.239 | 1 | 2 |
| S3- | Sulfur trimer anion | 2.158 | 1 | 2 |
| 2.158 | 1 | 3 | ||
| S3 | Sulfur trimer | 2.143 | 1 | 2 |
| 2.143 | 1 | 3 | ||
| S3+ | Sulfur trimer cation | 2.056 | 1 | 2 |
| 2.056 | 1 | 3 | ||
| SSO | Disulfur monoxide | 2.115 | 2 | 3 |
| ClS2 | Sulfur chloride | 2.121 | 2 | 3 |
| HSSSH | trisulfane | 2.277 | 1 | 2 |
| 2.277 | 1 | 3 | ||
| CH3SSH | Hydrogen methyl disulfide | 2.274 | 2 | 3 |
| Si3H8 | trisilane | 2.390 | 1 | 2 |
| 2.390 | 1 | 3 | ||
| S4 | Sulfur tetramer | 3.204 | 1 | 2 |
| 2.375 | 1 | 3 | ||
| 2.375 | 2 | 4 | ||
| 3.204 | 3 | 4 | ||
| FSSF | Difluorodisulfane | 2.174 | 1 | 2 |
| S2F2 | Thio-thionyl fluoride | 2.001 | 1 | 2 |
| ClSSCl | Disulfur dichloride | 2.197 | 1 | 2 |
| CH3SSCH3 | Disulfide, dimethyl | 2.266 | 1 | 2 |
| CH3SSSCH3 | dimethyl trisulfide | 2.272 | 1 | 2 |
| 2.272 | 1 | 3 | ||
| S8 | Octasulfur | 2.275 | 1 | 5 |
| 2.275 | 4 | 5 | ||
| 2.275 | 3 | 6 | ||
| 2.275 | 4 | 6 | ||
| 2.275 | 2 | 7 | ||
| 2.275 | 3 | 7 | ||
| 2.275 | 1 | 8 | ||
| 2.275 | 2 | 8 | ||
| S2F10 | disulphur decafluoride | 2.674 | 1 | 2 |