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 |
B1B95/daug-cc-pVTZ
9 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
7 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
0.95 | 0.96 | 0.96 | 0.97 | 0.97 | 0.98 | 0.98 | 0.99 | 0.99 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
0.963 | 0.007 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SiH3OH | silanol | 0.955 |
Highest value | CH3OH+ | Methyl alcohol cation | 0.981 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH- | hydroxide anion | 0.961 | 1 | 2 |
OH | Hydroxyl radical | 0.971 | 1 | 2 |
H2O- | water anion | 0.960 | 1 | 2 |
0.960 | 1 | 3 | ||
H2O | Water | 0.957 | 1 | 2 |
0.957 | 1 | 3 | ||
SOH+ | Sulfur Monoxide, protonated | 0.981 | 2 | 3 |
HOF | Hypofluorous acid | 0.966 | 1 | 2 |
HOCl | hypochlorous acid | 0.963 | 1 | 2 |
H2O2 | Hydrogen peroxide | 0.962 | 1 | 3 |
0.962 | 2 | 4 | ||
H2OO | water oxide | 0.965 | 1 | 3 |
0.965 | 1 | 4 | ||
NH2OH | hydroxylamine | 0.958 | 2 | 3 |
CH3OH+ | Methyl alcohol cation | 0.981 | 2 | 6 |
NH3OH+ | N-protonated hydroxylamine | 0.969 | 2 | 3 |
SiH3OH | silanol | 0.955 | 2 | 6 |
HOCO | Hydrocarboxyl radical | 0.961 | 2 | 4 |
HCOOH | Formic acid | 0.966 | 2 | 5 |
CH2FOH | fluoromethanol | 0.959 | 3 | 6 |
CH3CH2OH | Ethanol | 0.957 | 3 | 4 |
HNO3 | Nitric acid | 0.967 | 2 | 5 |
CH3C(OH)=NH | Ethaninidic acid | 0.964 | 4 | 9 |
CH2FCH2OH | 2-fluoroethanol | 0.959 | 3 | 9 |
C3H7OH | 1-Propanol | 0.956 | 4 | 12 |