| |
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=FULL/aug-cc-pVTZ
| 16 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||
| 14 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 12 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 10 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 8 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 6 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 4 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||||
| 2 | |
|
|
|
|
|
|
|
|
|
|
|
||||||||||||||||
| 0 | |
|
|
|
|
|
|
|
|
|
|
|||||||||||||||||
| 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 |
|---|---|
| 1.713 | 0.099 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | CS | carbon monosulfide | 1.530 |
| Highest value | C3H6S | Thietane | 1.839 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| CS | carbon monosulfide | 1.530 | 1 | 2 |
| H2CS- | thioformaldehyde anion | 1.712 | 1 | 2 |
| H2CS | Thioformaldehyde | 1.607 | 1 | 2 |
| H2CS+ | thioformaldehyde cation | 1.592 | 1 | 2 |
| H2CSH+ | Thioformaldehyde, protonated | 1.617 | 1 | 2 |
| CH3SH | Methanethiol | 1.812 | 1 | 2 |
| CH3SH+ | Methanethiol cation | 1.786 | 1 | 2 |
| CH3SH2+ | protonated methylsulfide | 1.820 | 1 | 2 |
| CS2- | Carbon disulfide anion | 1.630 | 1 | 2 |
| 1.630 | 1 | 3 | ||
| CS2 | Carbon disulfide | 1.552 | 1 | 2 |
| 1.552 | 1 | 3 | ||
| OCS | Carbonyl sulfide | 1.566 | 1 | 3 |
| SCSe | Carbon sulfide selenide | 1.548 | 1 | 2 |
| HSCN | thiocyanic acid | 1.701 | 1 | 2 |
| HNCS | Isothiocyanic acid | 1.573 | 2 | 3 |
| CHSNH2 | thioformamide | 1.635 | 1 | 2 |
| NHCHSH | Methanimidothioic acid | 1.757 | 2 | 3 |
| C2H4S | Thiirane | 1.812 | 1 | 2 |
| 1.812 | 1 | 3 | ||
| CH2CHSH | Ethenethiol | 1.758 | 2 | 3 |
| CH3SSH | Hydrogen methyl disulfide | 1.808 | 1 | 2 |
| HSCH2SH | Methanedithiol | 1.809 | 1 | 2 |
| 1.809 | 1 | 3 | ||
| CH3CHS | Thioacetaldehyde | 1.614 | 1 | 3 |
| CH3CH2SH | ethanethiol | 1.818 | 2 | 3 |
| CH3SCH3 | Dimethyl sulfide | 1.803 | 1 | 2 |
| 1.803 | 1 | 3 | ||
| CH3SCH3+ | dimethyl sulfide cation | 1.782 | 1 | 2 |
| 1.782 | 1 | 3 | ||
| CS3-- | Carbonotrithioate | 1.732 | 1 | 2 |
| 1.732 | 1 | 3 | ||
| 1.732 | 1 | 4 | ||
| Cl2CS | Thiophosgene | 1.598 | 1 | 2 |
| CH3CSNH2 | Ethanethioamide | 1.645 | 1 | 2 |
| C3H6S | Thietane | 1.839 | 1 | 2 |
| 1.839 | 1 | 3 | ||
| C3H6S | Thiirane, methyl- | 1.816 | 2 | 4 |
| 1.807 | 3 | 4 | ||
| C3H3NS | Thiazole | 1.724 | 1 | 2 |
| 1.717 | 1 | 3 |