| |
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 | |
CCSD(T)/cc-pVDZ
| 9 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||
| 8 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||
| 7 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||
| 6 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||
| 5 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||||
| 4 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||||
| 3 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||||
| 2 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||||
| 1 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||||||
| 0 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||||||
| 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | 2.60 | 2.70 | 2.80 | ||||||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 2.088 | 0.210 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | S2+ | sulfur diatomic cation | 1.872 |
| Highest value | S4 | Sulfur tetramer | 2.661 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| S2- | sulfur diatomic anion | 2.063 | 1 | 2 |
| S2 | Sulfur diatomic | 1.939 | 1 | 2 |
| S2+ | sulfur diatomic cation | 1.872 | 1 | 2 |
| HS2 | Thiosulfeno radical | 2.022 | 1 | 2 |
| H2S2 | Disulfane | 2.110 | 1 | 2 |
| H2S2+ | hydrogen disulfide cation | 2.040 | 1 | 2 |
| S3- | Sulfur trimer anion | 2.047 | 1 | 2 |
| 2.047 | 1 | 3 | ||
| S3 | Sulfur trimer | 1.974 | 1 | 2 |
| 1.974 | 1 | 3 | ||
| S3+ | Sulfur trimer cation | 1.983 | 1 | 2 |
| 1.983 | 1 | 3 | ||
| SSO | Disulfur monoxide | 1.948 | 2 | 3 |
| HSSSH | trisulfane | 2.108 | 1 | 2 |
| 2.108 | 1 | 3 | ||
| CH3SSH | Hydrogen methyl disulfide | 2.103 | 2 | 3 |
| Si3H8 | trisilane | 2.368 | 1 | 2 |
| 2.368 | 1 | 3 | ||
| S4 | Sulfur tetramer | 2.661 | 1 | 2 |
| 1.936 | 1 | 3 | ||
| 1.936 | 2 | 4 | ||
| 2.661 | 3 | 4 | ||
| FSSF | Difluorodisulfane | 1.961 | 1 | 2 |
| S2F2 | Thio-thionyl fluoride | 1.899 | 1 | 2 |