Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
B3LYP/CEP-121G
18 | |||||||||||||||||||||||||||||||||||||
16 | |||||||||||||||||||||||||||||||||||||
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 | 1.62 | 1.64 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.468 | 0.036 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH3PH3+ | methyl phosphine, protonated | 1.431 |
Highest value | PH4 | Phosphoranyl radical | 1.604 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PH- | phosphorus monohydride anion | 1.506 | 1 | 2 |
PH | phosphorus monohydride | 1.483 | 1 | 2 |
PH2- | Phosphino anion | 1.493 | 1 | 2 |
1.493 | 1 | 3 | ||
PH2 | Phosphino radical | 1.473 | 1 | 2 |
1.473 | 1 | 3 | ||
PH2+ | Phosphino cation | 1.478 | 1 | 2 |
1.478 | 1 | 3 | ||
PH3 | Phosphine | 1.461 | 1 | 2 |
1.461 | 1 | 3 | ||
1.461 | 1 | 4 | ||
PH3+ | Phosphine cation | 1.436 | 1 | 2 |
1.436 | 1 | 3 | ||
1.436 | 1 | 4 | ||
PH4 | Phosphoranyl radical | 1.604 | 1 | 2 |
1.604 | 1 | 3 | ||
1.448 | 1 | 4 | ||
1.448 | 1 | 5 | ||
HPO | Hydrogen phosphorus oxide | 1.505 | 1 | 3 |
CH2PH | Phosphaethene | 1.472 | 2 | 5 |
H3PO | Phosphine oxide | 1.451 | 1 | 3 |
1.451 | 1 | 4 | ||
1.451 | 1 | 5 | ||
H2POH | Phosphinous acid | 1.463 | 1 | 4 |
1.463 | 1 | 5 | ||
P2H4 | Diphosphine | 1.465 | 1 | 3 |
1.461 | 1 | 4 | ||
1.465 | 2 | 5 | ||
1.461 | 2 | 6 | ||
CH3PH2 | Methyl phosphine | 1.464 | 2 | 6 |
1.464 | 2 | 7 | ||
BH3PH3 | borane phosphine | 1.443 | 2 | 6 |
1.443 | 2 | 7 | ||
1.443 | 2 | 8 | ||
CH3PH3+ | methyl phosphine, protonated | 1.431 | 2 | 6 |
1.431 | 2 | 7 | ||
1.431 | 2 | 8 | ||
CH3PHCH3 | dimethylphosphine | 1.466 | 1 | 2 |
CF3PH2 | phosphine, (trifluoromethyl)- | 1.459 | 2 | 6 |
1.459 | 2 | 7 |