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/cc-pVTZ
16 | |||||||||||||||||||||||||||||||
14 | |||||||||||||||||||||||||||||||
12 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.41 | 1.42 | 1.43 | 1.44 | 1.45 | 1.46 | 1.47 | 1.48 | 1.49 | 1.50 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.434 | 0.014 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH3PH3+ | methyl phosphine, protonated | 1.414 |
Highest value | HPO | Hydrogen phosphorus oxide | 1.489 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PH- | phosphorus monohydride anion | 1.454 | 1 | 2 |
PH2- | Phosphino anion | 1.446 | 1 | 2 |
1.446 | 1 | 3 | ||
PH2+ | Phosphino cation | 1.447 | 1 | 2 |
1.447 | 1 | 3 | ||
PH3 | Phosphine | 1.431 | 1 | 2 |
1.431 | 1 | 3 | ||
1.431 | 1 | 4 | ||
PH3+ | Phosphine cation | 1.419 | 1 | 2 |
1.419 | 1 | 3 | ||
1.419 | 1 | 4 | ||
HPO | Hydrogen phosphorus oxide | 1.489 | 1 | 3 |
CH2PH | Phosphaethene | 1.440 | 2 | 5 |
H3PO | Phosphine oxide | 1.432 | 1 | 3 |
1.432 | 1 | 4 | ||
1.432 | 1 | 5 | ||
H2POH | Phosphinous acid | 1.437 | 1 | 4 |
1.437 | 1 | 5 | ||
P2H4 | Diphosphine | 1.431 | 1 | 3 |
1.430 | 1 | 4 | ||
1.431 | 2 | 5 | ||
1.430 | 2 | 6 | ||
CH3PH2 | Methyl phosphine | 1.432 | 2 | 6 |
1.432 | 2 | 7 | ||
CH3PH3+ | methyl phosphine, protonated | 1.414 | 2 | 6 |
1.414 | 2 | 7 | ||
1.414 | 2 | 8 | ||
CH3PHCH3 | dimethylphosphine | 1.434 | 1 | 2 |
CF3PH2 | phosphine, (trifluoromethyl)- | 1.430 | 2 | 6 |
1.430 | 2 | 7 |