Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HSEh1PBE/3-21G
20 | |||||||||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.40 | 1.42 | 1.44 | 1.46 | 1.48 | 1.50 | 1.52 | 1.54 | 1.56 | 1.58 | 1.60 | 1.62 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.451 | 0.039 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PH3+ | Phosphine cation | 1.411 |
Highest value | PH4 | Phosphoranyl radical | 1.599 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PH- | phosphorus monohydride anion | 1.487 | 1 | 2 |
PH | phosphorus monohydride | 1.462 | 1 | 2 |
PH+ | phosphorus monohydride cation | 1.460 | 1 | 2 |
PH2- | Phosphino anion | 1.475 | 1 | 2 |
1.475 | 1 | 3 | ||
PH2 | Phosphino radical | 1.454 | 1 | 2 |
1.454 | 1 | 3 | ||
PH2+ | Phosphino cation | 1.453 | 1 | 2 |
1.453 | 1 | 3 | ||
PH3 | Phosphine | 1.444 | 1 | 2 |
1.444 | 1 | 3 | ||
1.444 | 1 | 4 | ||
PH3+ | Phosphine cation | 1.411 | 1 | 2 |
1.411 | 1 | 3 | ||
1.411 | 1 | 4 | ||
PH4 | Phosphoranyl radical | 1.599 | 1 | 2 |
1.599 | 1 | 3 | ||
1.434 | 1 | 4 | ||
1.434 | 1 | 5 | ||
HPO | Hydrogen phosphorus oxide | 1.489 | 1 | 3 |
HPO+ | Hydrogen phosphorus oxide cation | 1.482 | 1 | 3 |
CH2PH | Phosphaethene | 1.456 | 2 | 5 |
H3PO | Phosphine oxide | 1.437 | 1 | 3 |
1.437 | 1 | 4 | ||
1.437 | 1 | 5 | ||
H2POH | Phosphinous acid | 1.445 | 1 | 4 |
1.445 | 1 | 5 | ||
P2H4 | Diphosphine | 1.446 | 1 | 3 |
1.444 | 1 | 4 | ||
1.446 | 2 | 5 | ||
1.444 | 2 | 6 | ||
CH3PH2 | Methyl phosphine | 1.447 | 2 | 6 |
1.447 | 2 | 7 | ||
BH3PH3 | borane phosphine | 1.423 | 2 | 6 |
1.423 | 2 | 7 | ||
1.423 | 2 | 8 | ||
CH3PH3+ | methyl phosphine, protonated | 1.411 | 2 | 6 |
1.411 | 2 | 7 | ||
1.411 | 2 | 8 | ||
CH3PHCH3 | dimethylphosphine | 1.450 | 1 | 2 |
CF3PH2 | phosphine, (trifluoromethyl)- | 1.440 | 2 | 6 |
1.440 | 2 | 7 |