Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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AM1
40 | ||||||||||||||||||||||||||||||||||
35 | ||||||||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
0.80 | 1.00 | 1.20 | 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.056 | 0.269 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BeOH | beryllium monohydroxide | 0.927 |
Highest value | HClO3 | Chloric Acid | 2.536 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2O- | water anion | 1.104 | 1 | 2 |
1.104 | 1 | 3 | ||
HO2- | Hydroperoxy anion | 0.995 | 1 | 3 |
HO2 | Hydroperoxy radical | 1.010 | 1 | 3 |
HO2+ | Hydroperoxy cation | 1.074 | 1 | 3 |
BeOH | beryllium monohydroxide | 0.927 | 1 | 3 |
SOH+ | Sulfur Monoxide, protonated | 0.980 | 2 | 3 |
HOF | Hypofluorous acid | 0.971 | 1 | 2 |
HOCl | hypochlorous acid | 0.961 | 1 | 2 |
HOCH | hydroxycarbene | 0.984 | 2 | 4 |
H2OO | water oxide | 1.026 | 1 | 3 |
1.026 | 1 | 4 | ||
NH2OH | hydroxylamine | 0.976 | 2 | 3 |
H2POH | Phosphinous acid | 0.958 | 2 | 3 |
CH3OH- | Methyl alcohol anion | 1.205 | 2 | 6 |
CH3OH+ | Methyl alcohol cation | 0.992 | 2 | 6 |
NH3OH+ | N-protonated hydroxylamine | 0.987 | 2 | 3 |
NH2OH2+ | protonated hydroxylamine | 1.017 | 2 | 5 |
1.017 | 2 | 6 | ||
SiH3OH | silanol | 0.950 | 2 | 6 |
H5O2+ | Dihydroxonium ion | 1.198 | 1 | 2 |
1.198 | 1 | 3 | ||
0.980 | 2 | 4 | ||
0.980 | 2 | 5 | ||
0.980 | 3 | 6 | ||
0.980 | 3 | 7 | ||
O3H+ | protonated ozone | 1.884 | 2 | 4 |
HCOOH | Formic acid | 0.966 | 2 | 5 |
Be(OH)2 | Beryllium hydroxide | 0.954 | 2 | 4 |
0.954 | 3 | 5 | ||
CH2FOH | fluoromethanol | 0.965 | 3 | 6 |
NH2CHOH+ | Formamide, O-protonated | 0.982 | 2 | 7 |
HCO3- | bicarbonate anion | 0.962 | 2 | 3 |
HNO3 | Nitric acid | 0.982 | 2 | 5 |
HClO3 | Chloric Acid | 2.536 | 2 | 5 |
NH2COOH | Carbamic acid | 0.971 | 4 | 7 |
CH3C(OH)=NH | Ethaninidic acid | 0.971 | 4 | 9 |
CH2FCH2OH | 2-fluoroethanol | 0.966 | 3 | 9 |
C3H7OH | 1-Propanol | 0.964 | 4 | 12 |
HOCH2COOH | Hydroxyacetic acid | 0.972 | 3 | 9 |
0.968 | 5 | 8 | ||
C3H8O2 | 1,3-Propanediol | 0.964 | 6 | 8 |
0.967 | 7 | 9 | ||
C6H12O2 | Hexanoic acid | 0.971 | 7 | 20 |