Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HSEh1PBE/Def2TZVPP
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | 3.00 | 3.20 | 3.40 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.124 | 0.376 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SSO | Disulfur monoxide | 1.881 |
Highest value | S4 | Sulfur tetramer | 3.191 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2 | Sulfur diatomic | 1.887 | 1 | 2 |
S3 | Sulfur trimer | 1.906 | 1 | 2 |
1.906 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.881 | 2 | 3 |
CH3SSH | Hydrogen methyl disulfide | 2.039 | 2 | 3 |
Si3H8 | trisilane | 2.341 | 1 | 2 |
2.341 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.078 | 1 | 2 |
1.898 | 1 | 3 | ||
1.898 | 2 | 4 | ||
3.191 | 3 | 4 |