Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/aug-cc-pVQZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.47 | 1.48 | 1.49 | 1.50 | 1.51 | 1.52 | 1.53 | 1.54 | 1.55 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.498 | 0.027 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PN+ | phosphorus nitride cation | 1.476 |
Highest value | PN- | phosphorus nitride anion | 1.536 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PN- | phosphorus nitride anion | 1.536 | 1 | 2 |
PN | Phosphorus mononitride | 1.483 | 1 | 2 |
PN+ | phosphorus nitride cation | 1.476 | 1 | 2 |