Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/cc-pVQZ
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.41 | 1.41 | 1.42 | 1.42 | 1.43 | 1.43 | 1.44 | 1.44 | 1.45 | 1.45 | 1.46 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.435 | 0.016 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PH3+ | Phosphine cation | 1.415 |
Highest value | PH- | phosphorus monohydride anion | 1.454 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PH- | phosphorus monohydride anion | 1.454 | 1 | 2 |
PH2- | Phosphino anion | 1.447 | 1 | 2 |
1.447 | 1 | 3 | ||
PH2+ | Phosphino cation | 1.443 | 1 | 2 |
1.443 | 1 | 3 | ||
PH3+ | Phosphine cation | 1.415 | 1 | 2 |
1.415 | 1 | 3 | ||
1.415 | 1 | 4 |