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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/daug-cc-pVDZ
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| 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | ||||||||||||||||||
| bond lengths (Å) | |||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.736 | 0.107 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | CH2CS | Thioketene | 1.577 |
| Highest value | C2H4S | Thiirane | 1.845 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| H2CS | Thioformaldehyde | 1.631 | 1 | 2 |
| CH3SH | Methanethiol | 1.833 | 1 | 2 |
| CS2 | Carbon disulfide | 1.579 | 1 | 2 |
| 1.579 | 1 | 3 | ||
| OCS | Carbonyl sulfide | 1.583 | 1 | 3 |
| SCSe | Carbon sulfide selenide | 1.580 | 1 | 2 |
| CH2CS | Thioketene | 1.577 | 2 | 3 |
| NHCHSH | Methanimidothioic acid | 1.768 | 2 | 3 |
| C2H4S | Thiirane | 1.845 | 1 | 2 |
| 1.845 | 1 | 3 | ||
| CH3SSH | Hydrogen methyl disulfide | 1.827 | 1 | 2 |
| HSCH2SH | Methanedithiol | 1.829 | 1 | 2 |
| 1.829 | 1 | 3 | ||
| CH3CHS | Thioacetaldehyde | 1.635 | 1 | 3 |
| CH3CH2SH | ethanethiol | 1.839 | 2 | 3 |
| CH3SCH3 | Dimethyl sulfide | 1.822 | 1 | 2 |
| 1.822 | 1 | 3 | ||
| CH3CSNH2 | Ethanethioamide | 1.659 | 1 | 2 |
| CH3SOCH3 | Dimethyl sulfoxide | 1.825 | 1 | 3 |
| 1.825 | 1 | 4 | ||
| C3H3NS | Thiazole | 1.740 | 1 | 2 |
| 1.726 | 1 | 3 |