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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 | |
CCSD(T)/6-311+G(3df,2p)
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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 |
|---|---|
| 1.712 | 0.102 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | CS | carbon monosulfide | 1.544 |
| Highest value | CH3CH2SH | ethanethiol | 1.823 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| CS | carbon monosulfide | 1.544 | 1 | 2 |
| H2CS- | thioformaldehyde anion | 1.715 | 1 | 2 |
| H2CS | Thioformaldehyde | 1.618 | 1 | 2 |
| CS2 | Carbon disulfide | 1.561 | 1 | 2 |
| 1.561 | 1 | 3 | ||
| OCS | Carbonyl sulfide | 1.569 | 1 | 3 |
| SCSe | Carbon sulfide selenide | 1.558 | 1 | 2 |
| HSCN | thiocyanic acid | 1.702 | 1 | 2 |
| HNCS | Isothiocyanic acid | 1.575 | 2 | 3 |
| CH2CS | Thioketene | 1.564 | 2 | 3 |
| CHSNH2 | thioformamide | 1.640 | 1 | 2 |
| NHCHSH | Methanimidothioic acid | 1.757 | 2 | 3 |
| C2H4S | Thiirane | 1.820 | 1 | 2 |
| 1.820 | 1 | 3 | ||
| CH3SSH | Hydrogen methyl disulfide | 1.814 | 1 | 2 |
| HSCH2SH | Methanedithiol | 1.815 | 1 | 2 |
| 1.815 | 1 | 3 | ||
| CH3CH2SH | ethanethiol | 1.823 | 2 | 3 |
| CH3SCH3 | Dimethyl sulfide | 1.807 | 1 | 2 |
| 1.807 | 1 | 3 | ||
| CH3SCH3+ | dimethyl sulfide cation | 1.784 | 1 | 2 |
| 1.784 | 1 | 3 | ||
| CS3-- | Carbonotrithioate | 1.741 | 1 | 2 |
| 1.741 | 1 | 3 | ||
| 1.741 | 1 | 4 | ||
| C2H6O2S | Dimethyl sulfone | 1.775 | 1 | 4 |
| 1.775 | 1 | 5 |