Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/aug-cc-pVDZ
14 | |||||||||||||||||||||||||||||||
12 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.42 | 1.44 | 1.46 | 1.48 | 1.50 | 1.52 | 1.54 | 1.56 | 1.58 | 1.60 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.449 | 0.034 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH3PH3+ | methyl phosphine, protonated | 1.425 |
Highest value | PH4 | Phosphoranyl radical | 1.564 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PH | phosphorus monohydride | 1.455 | 1 | 2 |
PH3 | Phosphine | 1.445 | 1 | 2 |
1.445 | 1 | 3 | ||
1.445 | 1 | 4 | ||
PH3+ | Phosphine cation | 1.428 | 1 | 2 |
1.428 | 1 | 3 | ||
1.428 | 1 | 4 | ||
PH4 | Phosphoranyl radical | 1.564 | 1 | 2 |
1.564 | 1 | 3 | ||
1.435 | 1 | 4 | ||
1.435 | 1 | 5 | ||
CH2PH | Phosphaethene | 1.454 | 2 | 5 |
H3PO | Phosphine oxide | 1.445 | 1 | 3 |
1.445 | 1 | 4 | ||
1.445 | 1 | 5 | ||
H2POH | Phosphinous acid | 1.450 | 1 | 4 |
1.450 | 1 | 5 | ||
BH3PH3 | borane phosphine | 1.434 | 2 | 6 |
1.434 | 2 | 7 | ||
1.434 | 2 | 8 | ||
CH3PH3+ | methyl phosphine, protonated | 1.425 | 2 | 6 |
1.425 | 2 | 7 | ||
1.425 | 2 | 8 | ||
CH3PHCH3 | dimethylphosphine | 1.447 | 1 | 2 |
CF3PH2 | phosphine, (trifluoromethyl)- | 1.443 | 2 | 6 |
1.443 | 2 | 7 |