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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 | |
BLYP/6-311+G(3df,2p)
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| 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | ||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.750 | 0.104 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | SCSe | Carbon sulfide selenide | 1.564 |
| Highest value | C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.888 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| H2CS- | thioformaldehyde anion | 1.726 | 1 | 2 |
| H2CS | Thioformaldehyde | 1.621 | 1 | 2 |
| CH3SH | Methanethiol | 1.845 | 1 | 2 |
| CS2 | Carbon disulfide | 1.567 | 1 | 2 |
| 1.567 | 1 | 3 | ||
| OCS | Carbonyl sulfide | 1.574 | 1 | 3 |
| SCSe | Carbon sulfide selenide | 1.564 | 1 | 2 |
| HSCN | thiocyanic acid | 1.703 | 1 | 2 |
| HNCS | Isothiocyanic acid | 1.579 | 2 | 3 |
| CH2CS | Thioketene | 1.568 | 2 | 3 |
| CHSNH2 | thioformamide | 1.650 | 1 | 2 |
| NHCHSH | Methanimidothioic acid | 1.774 | 2 | 3 |
| C2H4S | Thiirane | 1.847 | 1 | 2 |
| 1.847 | 1 | 3 | ||
| CH2CHSH | Ethenethiol | 1.772 | 2 | 3 |
| CH3SSH | Hydrogen methyl disulfide | 1.843 | 1 | 2 |
| HSCH2SH | Methanedithiol | 1.842 | 1 | 2 |
| 1.842 | 1 | 3 | ||
| CH3CHS | Thioacetaldehyde | 1.631 | 1 | 3 |
| CH3CH2SH | ethanethiol | 1.854 | 2 | 3 |
| CH3SCH3 | Dimethyl sulfide | 1.833 | 1 | 2 |
| 1.833 | 1 | 3 | ||
| CH3SCH3+ | dimethyl sulfide cation | 1.799 | 1 | 2 |
| 1.799 | 1 | 3 | ||
| CS3-- | Carbonotrithioate | 1.759 | 1 | 2 |
| 1.759 | 1 | 3 | ||
| 1.759 | 1 | 4 | ||
| CH3CSNH2 | Ethanethioamide | 1.664 | 1 | 2 |
| CH3SOCH3 | Dimethyl sulfoxide | 1.850 | 1 | 3 |
| 1.850 | 1 | 4 | ||
| C3H3NS | Thiazole | 1.754 | 1 | 2 |
| 1.734 | 1 | 3 | ||
| C2H6O2S | Dimethyl sulfone | 1.817 | 1 | 4 |
| 1.817 | 1 | 5 | ||
| C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.888 | 1 | 2 |
| C4H9SH | 1-Butanethiol | 1.860 | 1 | 2 |