Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/Sadlej_pVTZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
0.97 | 0.98 | 0.98 | 0.98 | 0.98 | 0.98 | 0.99 | 0.99 | 0.99 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
0.979 | 0.005 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH3OH | Methyl alcohol | 0.975 |
Highest value | HOF | Hypofluorous acid | 0.987 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2O | Water | 0.975 | 1 | 2 |
0.975 | 1 | 3 | ||
HOF | Hypofluorous acid | 0.987 | 1 | 2 |
CH3OH | Methyl alcohol | 0.975 | 2 | 6 |
HCOOH | Formic acid | 0.985 | 2 | 5 |
CH3CH2OH | Ethanol | 0.975 | 3 | 4 |