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 |
MP3=FULL/6-31G(2df,p)
5 | ||||||||||||||||||||||
4 | ||||||||||||||||||||||
3 | ||||||||||||||||||||||
2 | ||||||||||||||||||||||
1 | ||||||||||||||||||||||
0 | ||||||||||||||||||||||
1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | ||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.772 | 0.101 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PF3CH2 | phosphorane, trifluoromethylene- | 1.601 |
Highest value | CH3PHCH3 | dimethylphosphine | 1.847 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH3PH3+ | methyl phosphine, protonated | 1.791 | 1 | 2 |
CH3PHCH3 | dimethylphosphine | 1.847 | 1 | 3 |
1.847 | 1 | 4 | ||
PF3CH2 | phosphorane, trifluoromethylene- | 1.601 | 1 | 2 |