Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYPultrafine/cc-pVTZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.85 | 1.90 | 1.95 | 2.00 | 2.05 | 2.10 | 2.15 | 2.20 | 2.25 | 2.30 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.012 | 0.165 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | P2 | Phosphorus diatomic | 1.895 |
Highest value | P2H4 | Diphosphine | 2.245 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
P2 | Phosphorus diatomic | 1.895 | 1 | 2 |
P2H4 | Diphosphine | 2.245 | 1 | 2 |
PPO | Phosphorus oxide phosphide | 1.896 | 1 | 2 |