Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD/cc-pVTZ
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.89 | 1.90 | 1.91 | 1.92 | 1.93 | 1.94 | 1.95 | 1.96 | 1.97 | 1.98 | 1.99 | 2.00 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.929 | 0.043 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PPO | Phosphorus oxide phosphide | 1.896 |
Highest value | P2- | phosphorus diatomic anion | 1.989 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
P2- | phosphorus diatomic anion | 1.989 | 1 | 2 |
P2 | Phosphorus diatomic | 1.902 | 1 | 2 |
PPO | Phosphorus oxide phosphide | 1.896 | 1 | 2 |