Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROMP2/TZVP
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
0.95 | 0.96 | 0.97 | 0.98 | 0.99 | 1.00 | 1.01 | 1.02 | 1.03 | 1.04 | 1.05 | 1.06 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
0.982 | 0.025 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BeOH | beryllium monohydroxide | 0.952 |
Highest value | CH3OH- | Methyl alcohol anion | 1.049 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH- | hydroxide anion | 0.968 | 1 | 2 |
OH | Hydroxyl radical | 0.971 | 1 | 2 |
HO2 | Hydroperoxy radical | 0.973 | 1 | 3 |
HO2+ | Hydroperoxy cation | 1.023 | 1 | 3 |
BeOH | beryllium monohydroxide | 0.952 | 1 | 3 |
NOH | Hydroxyimidogen | 0.972 | 2 | 3 |
NOH+ | O-protonated nitric oxide | 1.022 | 2 | 3 |
SOH+ | Sulfur Monoxide, protonated | 0.986 | 2 | 3 |
HOCl+ | hypochlorous acid cation | 1.007 | 1 | 2 |
HOBr+ | Hypobromous acid cation | 0.989 | 1 | 2 |
CH2OH | Hydroxymethyl radical | 0.962 | 2 | 5 |
NH2OH+ | Hydroxylamine cation | 0.983 | 2 | 3 |
CH3OH- | Methyl alcohol anion | 1.049 | 2 | 6 |
CH3OH+ | Methyl alcohol cation | 0.990 | 2 | 6 |
NH3OH+ | N-protonated hydroxylamine | 0.974 | 2 | 3 |
NH2OH2+ | protonated hydroxylamine | 0.979 | 2 | 5 |
0.981 | 2 | 6 | ||
Be(OH)2 | Beryllium hydroxide | 0.953 | 2 | 4 |
0.953 | 3 | 5 | ||
CH3CHOH | 1-hydroxy-ethyl radical | 0.963 | 3 | 8 |
CH2CH2OH | 2-hydroxy ethyl radical | 0.964 | 1 | 4 |