| |
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 | |
M06-2X/aug-cc-pVDZ
| 18 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 16 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||
| 14 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||
| 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 |
|---|---|
| 2.112 | 0.275 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | SSO | Disulfur monoxide | 1.904 |
| Highest value | S4 | Sulfur tetramer | 3.201 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| S2 | Sulfur diatomic | 1.911 | 1 | 2 |
| HS2 | Thiosulfeno radical | 1.991 | 1 | 2 |
| H2S2 | Disulfane | 2.086 | 1 | 2 |
| H2S2+ | hydrogen disulfide cation | 2.012 | 1 | 2 |
| S3- | Sulfur trimer anion | 2.015 | 1 | 2 |
| 2.015 | 1 | 3 | ||
| S3 | Sulfur trimer | 2.096 | 1 | 2 |
| 2.096 | 1 | 3 | ||
| S3+ | Sulfur trimer cation | 1.936 | 1 | 2 |
| 1.936 | 1 | 3 | ||
| SSO | Disulfur monoxide | 1.904 | 2 | 3 |
| HSSSH | trisulfane | 2.082 | 1 | 2 |
| 2.082 | 1 | 3 | ||
| CH3SSH | Hydrogen methyl disulfide | 2.078 | 2 | 3 |
| Si3H8 | trisilane | 2.346 | 1 | 2 |
| 2.346 | 1 | 3 | ||
| S4 | Sulfur tetramer | 2.090 | 1 | 2 |
| 1.925 | 1 | 3 | ||
| 1.925 | 2 | 4 | ||
| 3.201 | 3 | 4 | ||
| S2F10 | disulphur decafluoride | 2.276 | 1 | 2 |