Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/aug-cc-pV(T+d)Z
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.41 | 1.41 | 1.42 | 1.42 | 1.42 | 1.42 | 1.42 | 1.43 | 1.43 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.417 | 0.004 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H3PO | Phosphine oxide | 1.412 |
Highest value | CH2PH | Phosphaethene | 1.426 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PH3 | Phosphine | 1.418 | 1 | 2 |
1.418 | 1 | 3 | ||
1.418 | 1 | 4 | ||
CH2PH | Phosphaethene | 1.426 | 2 | 5 |
H3PO | Phosphine oxide | 1.412 | 1 | 3 |
1.412 | 1 | 4 | ||
1.412 | 1 | 5 |