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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 | |
LSDA/aug-cc-pVTZ
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| 1.45 | 1.50 | 1.55 | 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 |
|---|---|
| 1.705 | 0.103 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | HCS+ | Thioformyl cation | 1.477 |
| Highest value | SF5CF3 | Sulfur, pentafluoro(trifluoromethyl)- | 1.910 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| CS- | carbon monosulfide anion | 1.613 | 1 | 2 |
| CS+ | carbon monosulfide cation | 1.492 | 1 | 2 |
| HCS- | Thioformyl anion | 1.665 | 1 | 3 |
| HCS+ | Thioformyl cation | 1.477 | 1 | 3 |
| H2CS- | thioformaldehyde anion | 1.697 | 1 | 2 |
| H2CS | Thioformaldehyde | 1.604 | 1 | 2 |
| H2CS+ | thioformaldehyde cation | 1.576 | 1 | 2 |
| H2CSH+ | Thioformaldehyde, protonated | 1.612 | 1 | 2 |
| CH3SH | Methanethiol | 1.800 | 1 | 2 |
| CH3SH+ | Methanethiol cation | 1.741 | 1 | 2 |
| CH3SH2+ | protonated methylsulfide | 1.796 | 1 | 2 |
| CS2- | Carbon disulfide anion | 1.624 | 1 | 2 |
| 1.624 | 1 | 3 | ||
| OCS+ | Carbonyl sulfide cation | 1.611 | 1 | 3 |
| CH3CH2SH | ethanethiol | 1.808 | 2 | 3 |
| Cl2CS | Thiophosgene | 1.597 | 1 | 2 |
| CH3CSCH3 | Thioacetone | 1.626 | 1 | 2 |
| CH3SO2NH2 | methanesulfonamide | 1.761 | 1 | 2 |
| C2H6O2S | Dimethyl sulfone | 1.770 | 1 | 4 |
| 1.770 | 1 | 5 | ||
| CH2CHSCHCH2 | Divinyl sulfide | 1.733 | 1 | 2 |
| 1.734 | 1 | 3 | ||
| C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.832 | 1 | 2 |
| C2H4N2S2 | Ethanedithioamide | 1.653 | 1 | 3 |
| 1.653 | 2 | 4 | ||
| C3H6S3 | 1,3,5-Trithiane | 1.795 | 1 | 4 |
| 1.795 | 1 | 6 | ||
| 1.795 | 2 | 4 | ||
| 1.795 | 2 | 5 | ||
| 1.795 | 3 | 5 | ||
| 1.795 | 3 | 6 | ||
| SF5CF3 | Sulfur, pentafluoro(trifluoromethyl)- | 1.910 | 1 | 2 |