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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 | |
CCD/cc-pCVDZ
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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 |
|---|---|
| 1.678 | 0.127 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | CS2 | Carbon disulfide | 1.558 |
| Highest value | CH3SH2+ | protonated methylsulfide | 1.837 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| H2CS | Thioformaldehyde | 1.611 | 1 | 2 |
| CH3SH | Methanethiol | 1.828 | 1 | 2 |
| CH3SH2+ | protonated methylsulfide | 1.837 | 1 | 2 |
| CS2 | Carbon disulfide | 1.558 | 1 | 2 |
| 1.558 | 1 | 3 |