Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/6-311+G(3df,2p)
12 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.40 | 1.42 | 1.44 | 1.46 | 1.48 | 1.50 | 1.52 | 1.54 | 1.56 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.437 | 0.037 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PH3+ | Phosphine cation | 1.414 |
Highest value | PH4 | Phosphoranyl radical | 1.536 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PH | phosphorus monohydride | 1.438 | 1 | 2 |
PH3 | Phosphine | 1.430 | 1 | 2 |
1.430 | 1 | 3 | ||
1.430 | 1 | 4 | ||
PH3+ | Phosphine cation | 1.414 | 1 | 2 |
1.414 | 1 | 3 | ||
1.414 | 1 | 4 | ||
PH4 | Phosphoranyl radical | 1.536 | 1 | 2 |
1.536 | 1 | 3 | ||
1.419 | 1 | 4 | ||
1.419 | 1 | 5 | ||
CH2PH | Phosphaethene | 1.439 | 2 | 5 |
CH3PH2 | Methyl phosphine | 1.431 | 2 | 6 |
1.431 | 2 | 7 | ||
BH3PH3 | borane phosphine | 1.419 | 2 | 6 |
1.419 | 2 | 7 | ||
1.419 | 2 | 8 |