Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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SVWN/TZVP
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.42 | 1.43 | 1.44 | 1.45 | 1.46 | 1.47 | 1.48 | 1.49 | 1.50 | 1.51 | 1.52 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.445 | 0.019 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PH3+ | Phosphine cation | 1.423 |
Highest value | HPO+ | Hydrogen phosphorus oxide cation | 1.506 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PH- | phosphorus monohydride anion | 1.461 | 1 | 2 |
PH | phosphorus monohydride | 1.447 | 1 | 2 |
PH+ | phosphorus monohydride cation | 1.458 | 1 | 2 |
PH2- | Phosphino anion | 1.451 | 1 | 2 |
1.451 | 1 | 3 | ||
PH2 | Phosphino radical | 1.442 | 1 | 2 |
1.442 | 1 | 3 | ||
PH2+ | Phosphino cation | 1.451 | 1 | 2 |
1.451 | 1 | 3 | ||
PH3 | Phosphine | 1.436 | 1 | 2 |
1.436 | 1 | 3 | ||
1.436 | 1 | 4 | ||
PH3+ | Phosphine cation | 1.423 | 1 | 2 |
1.423 | 1 | 3 | ||
1.423 | 1 | 4 | ||
HPO | Hydrogen phosphorus oxide | 1.492 | 1 | 3 |
HPO+ | Hydrogen phosphorus oxide cation | 1.506 | 1 | 3 |
CH2PH | Phosphaethene | 1.445 | 2 | 5 |
P2H4 | Diphosphine | 1.436 | 1 | 3 |
1.435 | 1 | 4 | ||
1.436 | 2 | 5 | ||
1.435 | 2 | 6 | ||
CH3PH2 | Methyl phosphine | 1.437 | 2 | 6 |
1.437 | 2 | 7 |