Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/3-21G
6 | |||||||||||||||||||||||||
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.643 | 0.071 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PN | Phosphorus mononitride | 1.510 |
Highest value | PN- | phosphorus nitride anion | 1.753 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PN- | phosphorus nitride anion | 1.753 | 1 | 2 |
PN | Phosphorus mononitride | 1.510 | 1 | 2 |
PN+ | phosphorus nitride cation | 1.531 | 1 | 2 |
N3P3 | 1,3,5,2,4,6-Triazatriphosphorine | 1.666 | 1 | 4 |
1.666 | 1 | 6 | ||
1.666 | 2 | 4 | ||
1.666 | 2 | 5 | ||
1.666 | 3 | 5 | ||
1.666 | 3 | 6 |