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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 | |
wB97X-D/cc-pVQZ
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| 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | ||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.717 | 0.106 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | SCSe | Carbon sulfide selenide | 1.544 |
| Highest value | CH3CH2SH | ethanethiol | 1.819 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| H2CS- | thioformaldehyde anion | 1.710 | 1 | 2 |
| H2CS | Thioformaldehyde | 1.600 | 1 | 2 |
| H2CS+ | thioformaldehyde cation | 1.582 | 1 | 2 |
| H2CSH+ | Thioformaldehyde, protonated | 1.611 | 1 | 2 |
| CH3SH | Methanethiol | 1.813 | 1 | 2 |
| CH3SH+ | Methanethiol cation | 1.770 | 1 | 2 |
| CS2 | Carbon disulfide | 1.548 | 1 | 2 |
| 1.548 | 1 | 3 | ||
| OCS | Carbonyl sulfide | 1.561 | 1 | 3 |
| SCSe | Carbon sulfide selenide | 1.544 | 1 | 2 |
| CH2CS | Thioketene | 1.553 | 2 | 3 |
| C2H4S | Thiirane | 1.812 | 1 | 2 |
| 1.812 | 1 | 3 | ||
| CH2CHSH | Ethenethiol | 1.754 | 2 | 3 |
| HSCH2SH | Methanedithiol | 1.811 | 1 | 2 |
| 1.811 | 1 | 3 | ||
| CH3CH2SH | ethanethiol | 1.819 | 2 | 3 |
| CH3SCH3 | Dimethyl sulfide | 1.802 | 1 | 2 |
| 1.802 | 1 | 3 | ||
| CH3SCH3+ | dimethyl sulfide cation | 1.772 | 1 | 2 |
| 1.772 | 1 | 3 | ||
| CH3SOCH3 | Dimethyl sulfoxide | 1.805 | 1 | 3 |
| 1.805 | 1 | 4 | ||
| CH2CHSCHCH2 | Divinyl sulfide | 1.754 | 1 | 2 |
| 1.752 | 1 | 3 |