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/STO-3G
6 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
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3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
0.98 | 0.99 | 1.00 | 1.01 | 1.02 | 1.03 | 1.04 | 1.05 | 1.06 | 1.07 | 1.08 | 1.09 | 1.10 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.032 | 0.023 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BeOH | beryllium monohydroxide | 0.985 |
Highest value | OH- | hydroxide anion | 1.094 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH- | hydroxide anion | 1.094 | 1 | 2 |
OH | Hydroxyl radical | 1.032 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.031 | 1 | 3 |
BeOH | beryllium monohydroxide | 0.985 | 1 | 3 |
NOH | Hydroxyimidogen | 1.023 | 2 | 3 |
NOH+ | O-protonated nitric oxide | 1.066 | 2 | 3 |
SOH+ | Sulfur Monoxide, protonated | 1.032 | 2 | 3 |
HOCl+ | hypochlorous acid cation | 1.061 | 1 | 2 |
HOBr+ | Hypobromous acid cation | 1.047 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 1.052 | 1 | 3 |
1.052 | 2 | 4 | ||
CH2OH | Hydroxymethyl radical | 1.015 | 2 | 5 |
NH2OH+ | Hydroxylamine cation | 1.037 | 2 | 3 |
CH3OH- | Methyl alcohol anion | 1.041 | 2 | 6 |
CH3OH+ | Methyl alcohol cation | 1.046 | 2 | 6 |
NH3OH+ | N-protonated hydroxylamine | 1.030 | 2 | 3 |
NH2OH2+ | protonated hydroxylamine | 1.025 | 2 | 5 |
1.025 | 2 | 6 | ||
Be(OH)2 | Beryllium hydroxide | 0.996 | 2 | 4 |
0.996 | 3 | 5 | ||
CH2OOH | CH2OOH radical | 1.027 | 3 | 6 |
CH3CHOH | 1-hydroxy-ethyl radical | 1.015 | 3 | 8 |
CH2CH2OH | 2-hydroxy ethyl radical | 1.018 | 1 | 4 |
HSO3 | Hydroxysulfonyl radical | 1.033 | 2 | 5 |