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/aug-cc-pVDZ
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.798 | 0.099 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PF3CH2 | phosphorane, trifluoromethylene- | 1.631 |
Highest value | CH3PHCH3 | dimethylphosphine | 1.872 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH3PH3+ | methyl phosphine, protonated | 1.816 | 1 | 2 |
CH3PHCH3 | dimethylphosphine | 1.872 | 1 | 3 |
1.872 | 1 | 4 | ||
PF3CH2 | phosphorane, trifluoromethylene- | 1.631 | 1 | 2 |