| |
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/cc-pV(T+d)Z
| 12 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 10 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||
| 8 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||
| 6 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||
| 4 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||
| 2 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||
| 0 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||||
| 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | 3.00 | 3.20 | 3.40 | 3.60 | ||||||||||||||||||||||
| bond lengths (Å) | |||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 2.106 | 0.311 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | S2F2 | Thio-thionyl fluoride | 1.867 |
| Highest value | S4 | Sulfur tetramer | 3.224 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| S2 | Sulfur diatomic | 1.894 | 1 | 2 |
| H2S2 | Disulfane | 2.065 | 1 | 2 |
| H2S2+ | hydrogen disulfide cation | 1.992 | 1 | 2 |
| S3 | Sulfur trimer | 2.081 | 1 | 2 |
| 2.081 | 1 | 3 | ||
| S3+ | Sulfur trimer cation | 1.921 | 1 | 2 |
| 1.921 | 1 | 3 | ||
| HSSSH | trisulfane | 2.063 | 1 | 2 |
| 2.063 | 1 | 3 | ||
| CH3SSH | Hydrogen methyl disulfide | 2.057 | 2 | 3 |
| Si3H8 | trisilane | 2.350 | 1 | 2 |
| 2.350 | 1 | 3 | ||
| S4 | Sulfur tetramer | 2.059 | 1 | 2 |
| 1.909 | 1 | 3 | ||
| 1.909 | 2 | 4 | ||
| 3.224 | 3 | 4 | ||
| S2F2 | Thio-thionyl fluoride | 1.867 | 1 | 2 |