Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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LSDA/3-21G
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 | 1.53 | 1.54 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.463 | 0.022 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PH3+ | Phosphine cation | 1.427 |
Highest value | HPO | Hydrogen phosphorus oxide | 1.522 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PH- | phosphorus monohydride anion | 1.461 | 1 | 2 |
PH2- | Phosphino anion | 1.484 | 1 | 2 |
1.484 | 1 | 3 | ||
PH2+ | Phosphino cation | 1.476 | 1 | 2 |
1.476 | 1 | 3 | ||
PH3 | Phosphine | 1.460 | 1 | 2 |
1.460 | 1 | 3 | ||
1.460 | 1 | 4 | ||
PH3+ | Phosphine cation | 1.427 | 1 | 2 |
1.427 | 1 | 3 | ||
1.427 | 1 | 4 | ||
HPO | Hydrogen phosphorus oxide | 1.522 | 1 | 3 |
CH2PH | Phosphaethene | 1.471 | 2 | 5 |
P2H4 | Diphosphine | 1.462 | 1 | 3 |
1.459 | 1 | 4 | ||
1.462 | 2 | 5 | ||
1.459 | 2 | 6 | ||
CH3PH2 | Methyl phosphine | 1.462 | 2 | 6 |
1.462 | 2 | 7 |