Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP/cc-pVDZ
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.40 | 1.42 | 1.44 | 1.46 | 1.48 | 1.50 | 1.52 | 1.54 | 1.56 | 1.58 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.433 | 0.041 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH3PH3+ | methyl phosphine, protonated | 1.408 |
Highest value | PH4 | Phosphoranyl radical | 1.547 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PH | phosphorus monohydride | 1.439 | 1 | 2 |
PH3+ | Phosphine cation | 1.411 | 1 | 2 |
1.411 | 1 | 3 | ||
1.411 | 1 | 4 | ||
PH4 | Phosphoranyl radical | 1.547 | 1 | 2 |
1.547 | 1 | 3 | ||
1.419 | 1 | 4 | ||
1.419 | 1 | 5 | ||
CH2PH | Phosphaethene | 1.437 | 2 | 5 |
BH3PH3 | borane phosphine | 1.417 | 2 | 6 |
1.417 | 2 | 7 | ||
1.417 | 2 | 8 | ||
CH3PH3+ | methyl phosphine, protonated | 1.408 | 2 | 6 |
1.408 | 2 | 7 | ||
1.408 | 2 | 8 | ||
CH3PHCH3 | dimethylphosphine | 1.431 | 1 | 2 |
CF3PH2 | phosphine, (trifluoromethyl)- | 1.426 | 2 | 6 |
1.426 | 2 | 7 |