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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 | |
B2PLYP=FULL/cc-pVTZ
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| 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | ||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.736 | 0.092 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | SCSe | Carbon sulfide selenide | 1.558 |
| Highest value | C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.852 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| H2CS- | thioformaldehyde anion | 1.716 | 1 | 2 |
| H2CS | Thioformaldehyde | 1.612 | 1 | 2 |
| H2CS+ | thioformaldehyde cation | 1.592 | 1 | 2 |
| H2CSH+ | Thioformaldehyde, protonated | 1.622 | 1 | 2 |
| CH3SH | Methanethiol | 1.822 | 1 | 2 |
| CH3SH+ | Methanethiol cation | 1.784 | 1 | 2 |
| CH3SH2+ | protonated methylsulfide | 1.827 | 1 | 2 |
| CS2- | Carbon disulfide anion | 1.643 | 1 | 2 |
| 1.643 | 1 | 3 | ||
| CS2 | Carbon disulfide | 1.560 | 1 | 2 |
| 1.560 | 1 | 3 | ||
| OCS | Carbonyl sulfide | 1.567 | 1 | 3 |
| SCSe | Carbon sulfide selenide | 1.558 | 1 | 2 |
| HSCN | thiocyanic acid | 1.697 | 1 | 2 |
| HNCS | Isothiocyanic acid | 1.573 | 2 | 3 |
| CH2CS | Thioketene | 1.561 | 2 | 3 |
| CHSNH2 | thioformamide | 1.640 | 1 | 2 |
| NHCHSH | Methanimidothioic acid | 1.760 | 2 | 3 |
| C2H4S | Thiirane | 1.824 | 1 | 2 |
| 1.824 | 1 | 3 | ||
| CH2CHSH | Ethenethiol | 1.759 | 2 | 3 |
| CH3SSH | Hydrogen methyl disulfide | 1.819 | 1 | 2 |
| HSCH2SH | Methanedithiol | 1.819 | 1 | 2 |
| 1.819 | 1 | 3 | ||
| CH3CHS | Thioacetaldehyde | 1.620 | 1 | 3 |
| CH3CH2SH | ethanethiol | 1.830 | 2 | 3 |
| CH3SCH3 | Dimethyl sulfide | 1.811 | 1 | 2 |
| 1.811 | 1 | 3 | ||
| CH3SCH3+ | dimethyl sulfide cation | 1.785 | 1 | 2 |
| 1.785 | 1 | 3 | ||
| CS3-- | Carbonotrithioate | 1.745 | 1 | 2 |
| 1.745 | 1 | 3 | ||
| 1.745 | 1 | 4 | ||
| CH3CSNH2 | Ethanethioamide | 1.652 | 1 | 2 |
| CH3SOCH3 | Dimethyl sulfoxide | 1.817 | 1 | 3 |
| 1.817 | 1 | 4 | ||
| C3H3NS | Thiazole | 1.732 | 1 | 2 |
| 1.718 | 1 | 3 | ||
| CH3SO2NH2 | methanesulfonamide | 1.780 | 1 | 2 |
| C2H6O2S | Dimethyl sulfone | 1.789 | 1 | 4 |
| 1.789 | 1 | 5 | ||
| CH2CHSCHCH2 | Divinyl sulfide | 1.759 | 1 | 2 |
| 1.758 | 1 | 3 | ||
| C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.852 | 1 | 2 |
| C4H9SH | 1-Butanethiol | 1.832 | 1 | 2 |
| C2H4N2S2 | Ethanedithioamide | 1.661 | 1 | 3 |
| 1.661 | 2 | 4 | ||
| C3H6S3 | 1,3,5-Trithiane | 1.815 | 1 | 4 |
| 1.815 | 1 | 6 | ||
| 1.815 | 2 | 4 | ||
| 1.815 | 2 | 5 | ||
| 1.815 | 3 | 5 | ||
| 1.815 | 3 | 6 |