| |
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 | |
MP3=FULL/6-31G
| 18 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||
| 16 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 14 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 12 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 10 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 8 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 6 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||
| 4 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||||
| 2 | |
|
|
|
|
|
|
|
|
|
|
|
||||||||||||||||
| 0 | |
|
|
|
|
|
|
|
|
|
||||||||||||||||||
| 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | ||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.811 | 0.107 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | SCSe | Carbon sulfide selenide | 1.601 |
| Highest value | C2H4S | Thiirane | 1.936 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| H2CS- | thioformaldehyde anion | 1.801 | 1 | 2 |
| H2CS | Thioformaldehyde | 1.670 | 1 | 2 |
| H2CS+ | thioformaldehyde cation | 1.651 | 1 | 2 |
| H2CSH+ | Thioformaldehyde, protonated | 1.673 | 1 | 2 |
| CH3SH | Methanethiol | 1.903 | 1 | 2 |
| CH3SH+ | Methanethiol cation | 1.901 | 1 | 2 |
| CH3SH2+ | protonated methylsulfide | 1.927 | 1 | 2 |
| CS2 | Carbon disulfide | 1.603 | 1 | 2 |
| 1.603 | 1 | 3 | ||
| OCS | Carbonyl sulfide | 1.629 | 1 | 3 |
| SCSe | Carbon sulfide selenide | 1.601 | 1 | 2 |
| HSCN | thiocyanic acid | 1.780 | 1 | 2 |
| HNCS | Isothiocyanic acid | 1.657 | 2 | 3 |
| CH2CS | Thioketene | 1.623 | 2 | 3 |
| CHSNH2 | thioformamide | 1.701 | 1 | 2 |
| NHCHSH | Methanimidothioic acid | 1.840 | 2 | 3 |
| C2H4S | Thiirane | 1.936 | 1 | 2 |
| 1.936 | 1 | 3 | ||
| CH2CHSH | Ethenethiol | 1.849 | 2 | 3 |
| CH3SSH | Hydrogen methyl disulfide | 1.901 | 1 | 2 |
| HSCH2SH | Methanedithiol | 1.895 | 1 | 2 |
| 1.895 | 1 | 3 | ||
| CH3CHS | Thioacetaldehyde | 1.675 | 1 | 3 |
| CH3CH2SH | ethanethiol | 1.915 | 2 | 3 |
| CH3SCH3 | Dimethyl sulfide | 1.895 | 1 | 2 |
| 1.895 | 1 | 3 | ||
| CH3SCH3+ | dimethyl sulfide cation | 1.892 | 1 | 2 |
| 1.892 | 1 | 3 | ||
| CS3-- | Carbonotrithioate | 1.805 | 1 | 2 |
| 1.805 | 1 | 3 | ||
| 1.805 | 1 | 4 | ||
| CH3CSNH2 | Ethanethioamide | 1.715 | 1 | 2 |
| CH3SO2NH2 | methanesulfonamide | 1.860 | 1 | 2 |
| C2H6O2S | Dimethyl sulfone | 1.869 | 1 | 4 |
| 1.869 | 1 | 5 | ||
| CH2CHSCHCH2 | Divinyl sulfide | 1.850 | 1 | 2 |
| 1.850 | 1 | 3 | ||
| C4H9SH | 1-Butanethiol | 1.914 | 1 | 2 |
| C2H4N2S2 | Ethanedithioamide | 1.729 | 1 | 3 |
| 1.729 | 2 | 4 | ||
| C3H6S3 | 1,3,5-Trithiane | 1.893 | 1 | 4 |
| 1.893 | 2 | 4 | ||
| 1.893 | 2 | 5 | ||
| 1.893 | 3 | 5 | ||
| 1.893 | 3 | 6 | ||
| 1.893 | 1 | 6 |