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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 | |
MP4/TZVP
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| 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | 2.60 | 2.70 | 2.80 | 2.90 | ||||||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 2.137 | 0.246 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | S2 | Sulfur diatomic | 1.939 |
| Highest value | S4 | Sulfur tetramer | 2.723 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| S2 | Sulfur diatomic | 1.939 | 1 | 2 |
| HS2 | Thiosulfeno radical | 2.010 | 1 | 2 |
| H2S2 | Disulfane | 2.101 | 1 | 2 |
| H2S2+ | hydrogen disulfide cation | 2.035 | 1 | 2 |
| S3 | Sulfur trimer | 1.975 | 1 | 2 |
| 1.975 | 1 | 3 | ||
| S3+ | Sulfur trimer cation | 1.961 | 1 | 2 |
| 1.961 | 1 | 3 | ||
| HSSSH | trisulfane | 2.098 | 1 | 2 |
| 2.098 | 1 | 3 | ||
| CH3SSH | Hydrogen methyl disulfide | 2.093 | 2 | 3 |
| Si3H8 | trisilane | 2.356 | 1 | 2 |
| 2.356 | 1 | 3 | ||
| S4 | Sulfur tetramer | 2.723 | 1 | 2 |
| 1.965 | 1 | 3 | ||
| 1.965 | 2 | 4 | ||
| 2.723 | 3 | 4 |