Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B97D3/cc-pCVTZ
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 |
---|---|
2.281 | 0.403 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S4 | Sulfur tetramer | 1.911 |
Highest value | S4 | Sulfur tetramer | 3.175 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH3SSH | Hydrogen methyl disulfide | 2.061 | 2 | 3 |
Si3H8 | trisilane | 2.354 | 1 | 2 |
2.354 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.201 | 1 | 2 |
1.911 | 1 | 3 | ||
1.911 | 2 | 4 | ||
3.175 | 3 | 4 |