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/aug-cc-pVQZ
6 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.39 | 1.39 | 1.40 | 1.40 | 1.41 | 1.41 | 1.42 | 1.42 | 1.43 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.407 | 0.010 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH3PH3+ | methyl phosphine, protonated | 1.394 |
Highest value | PH | phosphorus monohydride | 1.423 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PH | phosphorus monohydride | 1.423 | 1 | 2 |
PH3 | Phosphine | 1.414 | 1 | 2 |
1.414 | 1 | 3 | ||
1.414 | 1 | 4 | ||
PH3+ | Phosphine cation | 1.397 | 1 | 2 |
1.397 | 1 | 3 | ||
1.397 | 1 | 4 | ||
CH2PH | Phosphaethene | 1.421 | 2 | 5 |
H3PO | Phosphine oxide | 1.406 | 1 | 3 |
1.406 | 1 | 4 | ||
1.406 | 1 | 5 | ||
H2POH | Phosphinous acid | 1.415 | 1 | 4 |
1.415 | 1 | 5 | ||
CH3PH3+ | methyl phosphine, protonated | 1.394 | 2 | 6 |
1.394 | 2 | 7 | ||
1.394 | 2 | 8 |