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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 | |
MP4/6-311+G(3df,2p)
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| 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | ||||||||||||||||||
| bond lengths (Å) | |||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.718 | 0.094 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | CH2CS | Thioketene | 1.568 |
| Highest value | CH3CH2SH | ethanethiol | 1.827 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| H2CS- | thioformaldehyde anion | 1.708 | 1 | 2 |
| H2CS | Thioformaldehyde | 1.619 | 1 | 2 |
| CS2 | Carbon disulfide | 1.571 | 1 | 2 |
| 1.571 | 1 | 3 | ||
| OCS | Carbonyl sulfide | 1.572 | 1 | 3 |
| SCSe | Carbon sulfide selenide | 1.573 | 1 | 2 |
| HSCN | thiocyanic acid | 1.701 | 1 | 2 |
| HNCS | Isothiocyanic acid | 1.577 | 2 | 3 |
| CH2CS | Thioketene | 1.568 | 2 | 3 |
| CHSNH2 | thioformamide | 1.640 | 1 | 2 |
| NHCHSH | Methanimidothioic acid | 1.756 | 2 | 3 |
| C2H4S | Thiirane | 1.822 | 1 | 2 |
| 1.822 | 1 | 3 | ||
| CH3SSH | Hydrogen methyl disulfide | 1.813 | 1 | 2 |
| HSCH2SH | Methanedithiol | 1.815 | 1 | 2 |
| 1.815 | 1 | 3 | ||
| CH3CH2SH | ethanethiol | 1.827 | 2 | 3 |
| CH3SCH3+ | dimethyl sulfide cation | 1.783 | 1 | 2 |
| 1.783 | 1 | 3 | ||
| CS3-- | Carbonotrithioate | 1.745 | 1 | 2 |
| 1.745 | 1 | 3 | ||
| 1.745 | 1 | 4 | ||
| C3H3NS | Thiazole | 1.726 | 1 | 2 |
| 1.715 | 1 | 3 | ||
| C2H6O2S | Dimethyl sulfone | 1.777 | 1 | 4 |
| 1.777 | 1 | 5 | ||
| C4H9SH | 1-Butanethiol | 1.826 | 1 | 2 |