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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 | |
wB97X-D/TZVP
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| 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | 3.00 | 3.20 | 3.40 | ||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 2.045 | 0.219 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | S2+ | sulfur diatomic cation | 1.837 |
| Highest value | S4 | Sulfur tetramer | 3.178 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| S2- | sulfur diatomic anion | 1.962 | 1 | 2 |
| S2 | Sulfur diatomic | 1.908 | 1 | 2 |
| S2+ | sulfur diatomic cation | 1.837 | 1 | 2 |
| HS2 | Thiosulfeno radical | 1.993 | 1 | 2 |
| H2S2 | Disulfane | 2.086 | 1 | 2 |
| H2S2+ | hydrogen disulfide cation | 2.008 | 1 | 2 |
| S3- | Sulfur trimer anion | 1.966 | 1 | 2 |
| 1.966 | 1 | 3 | ||
| S3 | Sulfur trimer | 2.101 | 1 | 2 |
| 2.101 | 1 | 3 | ||
| S3+ | Sulfur trimer cation | 1.939 | 1 | 2 |
| 1.939 | 1 | 3 | ||
| SSO | Disulfur monoxide | 1.903 | 2 | 3 |
| ClS2 | Sulfur chloride | 1.944 | 2 | 3 |
| HSSSH | trisulfane | 2.075 | 1 | 2 |
| 2.075 | 1 | 3 | ||
| CH3SSH | Hydrogen methyl disulfide | 2.079 | 2 | 3 |
| Si3H8 | trisilane | 2.347 | 1 | 2 |
| 2.347 | 1 | 3 | ||
| S4 | Sulfur tetramer | 2.112 | 1 | 2 |
| 1.922 | 1 | 3 | ||
| 1.922 | 2 | 4 | ||
| 3.178 | 3 | 4 | ||
| FSSF | Difluorodisulfane | 1.953 | 1 | 2 |
| S2F2 | Thio-thionyl fluoride | 1.885 | 1 | 2 |
| ClSSCl | Disulfur dichloride | 1.959 | 1 | 2 |
| CH3SSCH3 | Disulfide, dimethyl | 2.062 | 1 | 2 |
| CH3SSSCH3 | dimethyl trisulfide | 2.017 | 1 | 2 |
| 2.017 | 1 | 3 | ||
| S8 | Octasulfur | 1.974 | 1 | 5 |
| 1.974 | 4 | 5 | ||
| 1.974 | 3 | 6 | ||
| 1.974 | 4 | 6 | ||
| 1.974 | 2 | 7 | ||
| 1.974 | 3 | 7 | ||
| 1.974 | 1 | 8 | ||
| 1.974 | 2 | 8 | ||
| S2F10 | disulphur decafluoride | 2.336 | 1 | 2 |