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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 | |
B3LYP/cc-pCVTZ
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| 1.80 | 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 |
|---|---|
| 2.112 | 0.343 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | S2 | Sulfur diatomic | 1.905 |
| Highest value | S4 | Sulfur tetramer | 3.278 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| S2 | Sulfur diatomic | 1.905 | 1 | 2 |
| HS2 | Thiosulfeno radical | 1.980 | 1 | 2 |
| H2S2 | Disulfane | 2.074 | 1 | 2 |
| H2S2+ | hydrogen disulfide cation | 2.009 | 1 | 2 |
| S3 | Sulfur trimer | 1.925 | 1 | 2 |
| 1.925 | 1 | 3 | ||
| S3+ | Sulfur trimer cation | 1.933 | 1 | 2 |
| 1.933 | 1 | 3 | ||
| CH3SSH | Hydrogen methyl disulfide | 2.065 | 2 | 3 |
| Si3H8 | trisilane | 2.354 | 1 | 2 |
| 2.354 | 1 | 3 | ||
| S4 | Sulfur tetramer | 2.117 | 1 | 2 |
| 1.915 | 1 | 3 | ||
| 1.915 | 2 | 4 | ||
| 3.278 | 3 | 4 |