| |
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(2df,p)
| 20 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||
| 15 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 10 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 5 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||
| 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 |
|---|---|
| 1.726 | 0.095 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | SCSe | Carbon sulfide selenide | 1.539 |
| Highest value | C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.831 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| H2CS- | thioformaldehyde anion | 1.711 | 1 | 2 |
| H2CS | Thioformaldehyde | 1.605 | 1 | 2 |
| H2CS+ | thioformaldehyde cation | 1.575 | 1 | 2 |
| H2CSH+ | Thioformaldehyde, protonated | 1.612 | 1 | 2 |
| CH3SH | Methanethiol | 1.813 | 1 | 2 |
| CH3SH+ | Methanethiol cation | 1.784 | 1 | 2 |
| CH3SH2+ | protonated methylsulfide | 1.816 | 1 | 2 |
| CS2 | Carbon disulfide | 1.545 | 1 | 2 |
| 1.545 | 1 | 3 | ||
| OCS | Carbonyl sulfide | 1.559 | 1 | 3 |
| SCSe | Carbon sulfide selenide | 1.539 | 1 | 2 |
| HSCN | thiocyanic acid | 1.691 | 1 | 2 |
| HNCS | Isothiocyanic acid | 1.568 | 2 | 3 |
| CH2CS | Thioketene | 1.551 | 2 | 3 |
| CHSNH2 | thioformamide | 1.630 | 1 | 2 |
| NHCHSH | Methanimidothioic acid | 1.757 | 2 | 3 |
| C2H4S | Thiirane | 1.810 | 1 | 2 |
| 1.810 | 1 | 3 | ||
| CH2CHSH | Ethenethiol | 1.756 | 2 | 3 |
| CH3SSH | Hydrogen methyl disulfide | 1.809 | 1 | 2 |
| HSCH2SH | Methanedithiol | 1.809 | 1 | 2 |
| 1.809 | 1 | 3 | ||
| CH3CHS | Thioacetaldehyde | 1.608 | 1 | 3 |
| CH3CH2SH | ethanethiol | 1.821 | 2 | 3 |
| CH3SCH3 | Dimethyl sulfide | 1.803 | 1 | 2 |
| 1.803 | 1 | 3 | ||
| CH3SCH3+ | dimethyl sulfide cation | 1.781 | 1 | 2 |
| 1.781 | 1 | 3 | ||
| CS3-- | Carbonotrithioate | 1.731 | 1 | 2 |
| 1.731 | 1 | 3 | ||
| 1.731 | 1 | 4 | ||
| CH3CSNH2 | Ethanethioamide | 1.639 | 1 | 2 |
| CH3SO2NH2 | methanesulfonamide | 1.760 | 1 | 2 |
| C2H6O2S | Dimethyl sulfone | 1.767 | 1 | 4 |
| 1.767 | 1 | 5 | ||
| CH2CHSCHCH2 | Divinyl sulfide | 1.756 | 1 | 2 |
| 1.755 | 1 | 3 | ||
| C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.831 | 1 | 2 |
| C4H9SH | 1-Butanethiol | 1.820 | 1 | 2 |
| C2H4N2S2 | Ethanedithioamide | 1.648 | 1 | 3 |
| 1.648 | 2 | 4 | ||
| C3H6S3 | 1,3,5-Trithiane | 1.805 | 1 | 4 |
| 1.805 | 2 | 4 | ||
| 1.805 | 2 | 5 | ||
| 1.805 | 3 | 5 | ||
| 1.805 | 3 | 6 | ||
| 1.805 | 1 | 6 |