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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 | |
MP3=FULL/daug-cc-pVTZ
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| 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 |
|---|---|
| 1.679 | 0.123 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | SCSe | Carbon sulfide selenide | 1.542 |
| Highest value | CH3CH2SH | ethanethiol | 1.821 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| H2CS | Thioformaldehyde | 1.605 | 1 | 2 |
| CS2 | Carbon disulfide | 1.547 | 1 | 2 |
| 1.547 | 1 | 3 | ||
| OCS | Carbonyl sulfide | 1.563 | 1 | 3 |
| SCSe | Carbon sulfide selenide | 1.542 | 1 | 2 |
| CH2CS | Thioketene | 1.553 | 2 | 3 |
| C2H4S | Thiirane | 1.814 | 1 | 2 |
| 1.814 | 1 | 3 | ||
| CH3SSH | Hydrogen methyl disulfide | 1.808 | 1 | 2 |
| CH3CHS | Thioacetaldehyde | 1.609 | 1 | 3 |
| CH3CH2SH | ethanethiol | 1.821 | 2 | 3 |
| CH3SCH3 | Dimethyl sulfide | 1.803 | 1 | 2 |
| 1.803 | 1 | 3 |