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/3-21G
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.85 | 1.86 | 1.86 | 1.87 | 1.87 | 1.88 | 1.88 | 1.89 | 1.89 | 1.90 | 1.90 | 1.91 | 1.91 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.889 | 0.022 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH3PH3+ | methyl phosphine, protonated | 1.858 |
Highest value | CH3PHCH3 | dimethylphosphine | 1.905 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH3PH3+ | methyl phosphine, protonated | 1.858 | 1 | 2 |
CH3PHCH3 | dimethylphosphine | 1.905 | 1 | 3 |
1.905 | 1 | 4 |