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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-pCVTZ
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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 |
|---|---|
| 1.714 | 0.102 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | CS2 | Carbon disulfide | 1.550 |
| Highest value | CH3CH2SH | ethanethiol | 1.820 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| H2CS | Thioformaldehyde | 1.604 | 1 | 2 |
| H2CSH+ | Thioformaldehyde, protonated | 1.610 | 1 | 2 |
| CH3SH | Methanethiol | 1.815 | 1 | 2 |
| CH3SH+ | Methanethiol cation | 1.788 | 1 | 2 |
| CH3SH2+ | protonated methylsulfide | 1.818 | 1 | 2 |
| CS2 | Carbon disulfide | 1.550 | 1 | 2 |
| 1.550 | 1 | 3 | ||
| CH3SSH | Hydrogen methyl disulfide | 1.811 | 1 | 2 |
| CH3CH2SH | ethanethiol | 1.820 | 2 | 3 |
| CS3-- | Carbonotrithioate | 1.736 | 1 | 2 |
| 1.736 | 1 | 3 | ||
| 1.736 | 1 | 4 |