| |
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)=FULL/cc-pVTZ
| 14 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||
| 12 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||
| 10 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||
| 8 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||
| 6 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||
| 4 | |
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||
| 2 | |
|
|
|
|
|
|
|
|
|
|||||||||||||||
| 0 | |
|
|
|
|
|
|
|
|
|
|||||||||||||||
| 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | ||||||||||||||||||
| bond lengths (Å) | |||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.708 | 0.093 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | SCSe | Carbon sulfide selenide | 1.557 |
| Highest value | CH3SH2+ | protonated methylsulfide | 1.823 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| H2CS- | thioformaldehyde anion | 1.718 | 1 | 2 |
| H2CS | Thioformaldehyde | 1.618 | 1 | 2 |
| H2CS+ | thioformaldehyde cation | 1.597 | 1 | 2 |
| H2CSH+ | Thioformaldehyde, protonated | 1.625 | 1 | 2 |
| CH3SH | Methanethiol | 1.820 | 1 | 2 |
| CH3SH+ | Methanethiol cation | 1.789 | 1 | 2 |
| CH3SH2+ | protonated methylsulfide | 1.823 | 1 | 2 |
| CS2- | Carbon disulfide anion | 1.645 | 1 | 2 |
| 1.645 | 1 | 3 | ||
| CS2 | Carbon disulfide | 1.560 | 1 | 2 |
| 1.560 | 1 | 3 | ||
| OCS | Carbonyl sulfide | 1.569 | 1 | 3 |
| SCSe | Carbon sulfide selenide | 1.557 | 1 | 2 |
| HSCN | thiocyanic acid | 1.702 | 1 | 2 |
| HNCS | Isothiocyanic acid | 1.576 | 2 | 3 |
| CH2CS | Thioketene | 1.565 | 2 | 3 |
| NHCHSH | Methanimidothioic acid | 1.760 | 2 | 3 |
| C2H4S | Thiirane | 1.821 | 1 | 2 |
| 1.821 | 1 | 3 | ||
| CH3SSH | Hydrogen methyl disulfide | 1.815 | 1 | 2 |
| HSCH2SH | Methanedithiol | 1.816 | 1 | 2 |
| 1.816 | 1 | 3 | ||
| CH3SCH3 | Dimethyl sulfide | 1.809 | 1 | 2 |
| 1.809 | 1 | 3 | ||
| CH3SCH3+ | dimethyl sulfide cation | 1.787 | 1 | 2 |
| 1.787 | 1 | 3 | ||
| CS3-- | Carbonotrithioate | 1.744 | 1 | 2 |
| 1.744 | 1 | 3 | ||
| 1.744 | 1 | 4 | ||
| Cl2CS | Thiophosgene | 1.607 | 1 | 2 |
| CH3CSCH3 | Thioacetone | 1.630 | 1 | 2 |
| C3H3NS | Thiazole | 1.732 | 1 | 2 |
| 1.721 | 1 | 3 | ||
| C2H6O2S | Dimethyl sulfone | 1.779 | 1 | 4 |
| 1.779 | 1 | 5 | ||
| C2H4N2S2 | Ethanedithioamide | 1.660 | 1 | 3 |
| 1.660 | 2 | 4 |