Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD/6-311G*
25 | |||||||||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.469 | 0.186 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PH3+ | Phosphine cation | 1.402 |
Highest value | HPO | Hydrogen phosphorus oxide | 2.344 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PH | phosphorus monohydride | 1.438 | 1 | 2 |
PH2 | Phosphino radical | 1.430 | 1 | 2 |
1.430 | 1 | 3 | ||
PH3 | Phosphine | 1.424 | 1 | 2 |
1.424 | 1 | 3 | ||
1.424 | 1 | 4 | ||
PH3+ | Phosphine cation | 1.402 | 1 | 2 |
1.402 | 1 | 3 | ||
1.402 | 1 | 4 | ||
PH4 | Phosphoranyl radical | 1.549 | 1 | 2 |
1.549 | 1 | 3 | ||
1.413 | 1 | 4 | ||
1.413 | 1 | 5 | ||
HPO | Hydrogen phosphorus oxide | 2.344 | 1 | 3 |
CH2PH | Phosphaethene | 1.432 | 2 | 5 |
P2H4 | Diphosphine | 1.424 | 1 | 3 |
1.422 | 1 | 4 | ||
1.424 | 2 | 5 | ||
1.422 | 2 | 6 | ||
CH3PH2 | Methyl phosphine | 1.426 | 2 | 6 |
1.426 | 2 | 7 | ||
BH3PH3 | borane phosphine | 1.410 | 2 | 6 |
1.410 | 2 | 7 | ||
1.410 | 2 | 8 |