Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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wB97X-D/CEP-121G
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.87 | 1.87 | 1.88 | 1.88 | 1.89 | 1.89 | 1.90 | 1.90 | 1.91 | 1.91 | 1.92 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.899 | 0.018 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH3PH3+ | methyl phosphine, protonated | 1.874 |
Highest value | CH3PHCH3 | dimethylphosphine | 1.912 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH3PH3+ | methyl phosphine, protonated | 1.874 | 1 | 2 |
CH3PHCH3 | dimethylphosphine | 1.912 | 1 | 3 |
1.912 | 1 | 4 |