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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 | |
TPSSh/aug-cc-pVQZ
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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 |
|---|---|
| 1.730 | 0.105 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | SCSe | Carbon sulfide selenide | 1.553 |
| Highest value | CH3CH2SH | ethanethiol | 1.831 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| H2CS- | thioformaldehyde anion | 1.713 | 1 | 2 |
| H2CS | Thioformaldehyde | 1.609 | 1 | 2 |
| H2CS+ | thioformaldehyde cation | 1.592 | 1 | 2 |
| H2CSH+ | Thioformaldehyde, protonated | 1.620 | 1 | 2 |
| CH3SH | Methanethiol | 1.823 | 1 | 2 |
| CH3SH+ | Methanethiol cation | 1.782 | 1 | 2 |
| CS2 | Carbon disulfide | 1.556 | 1 | 2 |
| 1.556 | 1 | 3 | ||
| OCS | Carbonyl sulfide | 1.564 | 1 | 3 |
| SCSe | Carbon sulfide selenide | 1.553 | 1 | 2 |
| CH2CS | Thioketene | 1.558 | 2 | 3 |
| NHCHSH | Methanimidothioic acid | 1.758 | 2 | 3 |
| C2H4S | Thiirane | 1.818 | 1 | 2 |
| 1.818 | 1 | 3 | ||
| CH2CHSH | Ethenethiol | 1.756 | 2 | 3 |
| CH3SSH | Hydrogen methyl disulfide | 1.820 | 1 | 2 |
| HSCH2SH | Methanedithiol | 1.820 | 1 | 2 |
| 1.820 | 1 | 3 | ||
| CH3CH2SH | ethanethiol | 1.831 | 2 | 3 |
| CH3SCH3 | Dimethyl sulfide | 1.812 | 1 | 2 |
| 1.812 | 1 | 3 | ||
| CH3SCH3+ | dimethyl sulfide cation | 1.786 | 1 | 2 |
| 1.786 | 1 | 3 | ||
| CH3SOCH3 | Dimethyl sulfoxide | 1.821 | 1 | 3 |
| 1.821 | 1 | 4 | ||
| CH2CHSCHCH2 | Divinyl sulfide | 1.755 | 1 | 2 |
| 1.754 | 1 | 3 |