Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROHF/6-31G
25 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
0.90 | 1.00 | 1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.029 | 0.222 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BeOH | beryllium monohydroxide | 0.932 |
Highest value | CH3OH- | Methyl alcohol anion | 1.943 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH | Hydroxyl radical | 0.967 | 1 | 2 |
OH+ | hydoxyl cation | 1.017 | 1 | 2 |
H2O- | water anion | 0.968 | 1 | 2 |
1.690 | 1 | 3 | ||
H2O+ | water cation | 0.988 | 1 | 2 |
0.988 | 1 | 3 | ||
HO2 | Hydroperoxy radical | 0.957 | 1 | 3 |
HO2+ | Hydroperoxy cation | 0.996 | 1 | 3 |
BeOH | beryllium monohydroxide | 0.932 | 1 | 3 |
NOH | Hydroxyimidogen | 0.956 | 2 | 3 |
NOH+ | O-protonated nitric oxide | 0.993 | 2 | 3 |
SOH+ | Sulfur Monoxide, protonated | 0.969 | 2 | 3 |
HOCl+ | hypochlorous acid cation | 0.979 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 0.983 | 1 | 3 |
0.983 | 2 | 4 | ||
CH2OH | Hydroxymethyl radical | 0.949 | 2 | 5 |
NH2OH+ | Hydroxylamine cation | 0.966 | 2 | 3 |
CH3OH- | Methyl alcohol anion | 1.943 | 2 | 6 |
CH3OH+ | Methyl alcohol cation | 0.980 | 2 | 6 |
NH3OH+ | N-protonated hydroxylamine | 0.964 | 2 | 3 |
NH2OH2+ | protonated hydroxylamine | 0.960 | 2 | 5 |
0.961 | 2 | 6 | ||
HOCO | Hydrocarboxyl radical | 0.951 | 2 | 4 |
CH2OOH | CH2OOH radical | 0.955 | 3 | 6 |
CH3CHOH | 1-hydroxy-ethyl radical | 0.949 | 3 | 8 |
CH2CH2OH | 2-hydroxy ethyl radical | 0.952 | 1 | 4 |
HSO3 | Hydroxysulfonyl radical | 0.962 | 2 | 5 |
C6H12O2 | Hexanoic acid | 0.954 | 7 | 20 |