Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBEultrafine/cc-pCVTZ
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | 2.60 | 2.70 | 2.80 | 2.90 | 3.00 | 3.10 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.152 | 0.319 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S4 | Sulfur tetramer | 1.915 |
Highest value | S4 | Sulfur tetramer | 3.088 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HS2 | Thiosulfeno radical | 1.977 | 1 | 2 |
H2S2 | Disulfane | 2.067 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.015 | 1 | 2 |
S3+ | Sulfur trimer cation | 1.945 | 1 | 2 |
1.945 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.058 | 2 | 3 |
Si3H8 | trisilane | 2.351 | 1 | 2 |
2.351 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.192 | 1 | 2 |
1.915 | 1 | 3 | ||
1.915 | 2 | 4 | ||
3.088 | 3 | 4 |