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/6-31+G**
6 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.90 | 1.95 | 2.00 | 2.05 | 2.10 | 2.15 | 2.20 | 2.25 | 2.30 | 2.35 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.137 | 0.134 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PPO | Phosphorus oxide phosphide | 1.904 |
Highest value | P2H4 | Diphosphine | 2.252 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
P2- | phosphorus diatomic anion | 1.998 | 1 | 2 |
P2 | Phosphorus diatomic | 1.904 | 1 | 2 |
P2H4 | Diphosphine | 2.252 | 1 | 2 |
PPO | Phosphorus oxide phosphide | 1.904 | 1 | 2 |
P4 | Phosphorus tetramer | 2.218 | 1 | 2 |
2.218 | 1 | 3 | ||
2.218 | 1 | 4 | ||
2.218 | 2 | 3 | ||
2.218 | 2 | 4 | ||
2.218 | 3 | 4 |