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 |
B97D3/6-31G
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
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 |
---|---|
1.467 | 0.058 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PH3+ | Phosphine cation | 1.423 |
Highest value | PH4 | Phosphoranyl radical | 1.610 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PH | phosphorus monohydride | 1.479 | 1 | 2 |
PH3 | Phosphine | 1.458 | 1 | 2 |
1.458 | 1 | 3 | ||
1.458 | 1 | 4 | ||
PH3+ | Phosphine cation | 1.423 | 1 | 2 |
1.423 | 1 | 3 | ||
1.423 | 1 | 4 | ||
PH4 | Phosphoranyl radical | 1.610 | 1 | 2 |
1.610 | 1 | 3 | ||
1.444 | 1 | 4 | ||
1.444 | 1 | 5 | ||
BH3PH3 | borane phosphine | 1.437 | 2 | 6 |
1.437 | 2 | 7 | ||
1.437 | 2 | 8 | ||
CH3PHCH3 | dimethylphosphine | 1.463 | 1 | 2 |