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 |
MP2=FULL/aug-cc-pVQZ
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.60 | 1.62 | 1.64 | 1.66 | 1.68 | 1.70 | 1.72 | 1.74 | 1.76 | 1.78 | 1.80 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.681 | 0.073 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PF3CH2 | phosphorane, trifluoromethylene- | 1.603 |
Highest value | CH3PH3+ | methyl phosphine, protonated | 1.778 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH2PH | Phosphaethene | 1.662 | 1 | 2 |
CH3PH3+ | methyl phosphine, protonated | 1.778 | 1 | 2 |
PF3CH2 | phosphorane, trifluoromethylene- | 1.603 | 1 | 2 |