Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/cc-pVQZ
100 | |||||||||||||||||||||||||||||||
80 | |||||||||||||||||||||||||||||||
60 | |||||||||||||||||||||||||||||||
40 | |||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
0.80 | 1.00 | 1.20 | 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.013 | 0.253 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Mg(OH)2 | Magnesium dihydroxide | 0.928 |
Highest value | HClO3 | Chloric Acid | 2.371 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH- | hydroxide anion | 0.944 | 1 | 2 |
OH | Hydroxyl radical | 0.950 | 1 | 2 |
OH+ | hydoxyl cation | 1.007 | 1 | 2 |
H2O- | water anion | 0.967 | 1 | 2 |
0.967 | 1 | 3 | ||
H2O | Water | 0.940 | 1 | 2 |
0.940 | 1 | 3 | ||
H2O+ | water cation | 0.980 | 1 | 2 |
0.980 | 1 | 3 | ||
D2O | Deuterium oxide | 0.940 | 1 | 2 |
0.940 | 1 | 3 | ||
HDO | Water-d1 | 0.940 | 1 | 2 |
0.940 | 1 | 3 | ||
H3O+ | hydronium cation | 0.959 | 1 | 2 |
0.959 | 1 | 3 | ||
0.959 | 1 | 4 | ||
LiOH | lithium hydroxide | 0.930 | 1 | 3 |
HO2- | Hydroperoxy anion | 0.936 | 1 | 3 |
HO2 | Hydroperoxy radical | 0.946 | 1 | 3 |
HO2+ | Hydroperoxy cation | 0.984 | 1 | 3 |
BeOH | beryllium monohydroxide | 0.931 | 1 | 3 |
NOH | Hydroxyimidogen | 0.946 | 2 | 3 |
NOH+ | O-protonated nitric oxide | 0.989 | 2 | 3 |
COH+ | Carbon Monoxide, protonated | 0.972 | 2 | 3 |
NaOH | sodium hydroxide | 0.932 | 1 | 3 |
MgOH | magnesium hydroxide | 0.929 | 1 | 3 |
SOH+ | Sulfur Monoxide, protonated | 0.960 | 2 | 3 |
HOF | Hypofluorous acid | 0.945 | 1 | 2 |
HOCl | hypochlorous acid | 0.942 | 1 | 2 |
HOCl+ | hypochlorous acid cation | 0.965 | 1 | 2 |
DOCl | Hypochlorous acid-d | 0.942 | 1 | 2 |
HOBr | Hypobromous acid | 0.942 | 1 | 2 |
HOBr+ | Hypobromous acid cation | 0.958 | 1 | 2 |
H2O2 | Hydrogen peroxide | 0.941 | 1 | 3 |
0.941 | 2 | 4 | ||
H2O2+ | Hydrogen peroxide cation | 0.970 | 1 | 3 |
0.970 | 2 | 4 | ||
HOCH | hydroxycarbene | 0.943 | 2 | 4 |
H2OO | water oxide | 0.944 | 1 | 3 |
0.944 | 1 | 4 | ||
HOSH | hydrogen thioperoxide | 0.940 | 2 | 4 |
CH2OH | Hydroxymethyl radical | 0.939 | 2 | 5 |
CH2OH+ | hydroxymethyl cation | 0.957 | 2 | 5 |
NH2OH | hydroxylamine | 0.938 | 2 | 3 |
NH2OH+ | Hydroxylamine cation | 0.955 | 2 | 3 |
H2POH | Phosphinous acid | 0.939 | 2 | 3 |
CH3OH- | Methyl alcohol anion | 0.962 | 2 | 6 |
CH3OH+ | Methyl alcohol cation | 0.969 | 2 | 6 |
NH3OH+ | N-protonated hydroxylamine | 0.950 | 2 | 3 |
H2OH2O | water dimer | 0.946 | 1 | 2 |
1.971 | 1 | 3 | ||
0.939 | 2 | 4 | ||
0.942 | 3 | 5 | ||
0.942 | 3 | 6 | ||
NH2OH2+ | protonated hydroxylamine | 0.955 | 2 | 5 |
0.956 | 2 | 6 | ||
SiH3OH | silanol | 0.937 | 2 | 6 |
CH3OH2+ | Methanol, protonated | 0.953 | 2 | 6 |
0.953 | 2 | 7 | ||
H5O2+ | Dihydroxonium ion | 1.183 | 1 | 2 |
1.183 | 1 | 3 | ||
0.947 | 2 | 4 | ||
0.947 | 2 | 5 | ||
0.947 | 3 | 6 | ||
0.947 | 3 | 7 | ||
HOCN | cyanic acid | 0.945 | 3 | 4 |
HOCO | Hydrocarboxyl radical | 0.942 | 2 | 4 |
HOCO+ | Hydrocarboxyl cation | 0.967 | 2 | 4 |
HNO2 | Nitrous acid | 0.943 | 1 | 2 |
O3H+ | protonated ozone | 0.963 | 2 | 4 |
HOClO | Chlorous acid | 0.946 | 2 | 4 |
HCOOH | Formic acid | 0.946 | 2 | 5 |
Be(OH)2 | Beryllium hydroxide | 0.933 | 2 | 4 |
0.933 | 3 | 5 | ||
H2O3 | Hydrogen trioxide | 0.944 | 2 | 4 |
0.944 | 3 | 5 | ||
HCCOH | ethynol | 0.943 | 3 | 5 |
H2COO | Dioxymethyl radical | 1.967 | 1 | 3 |
1.951 | 1 | 4 | ||
H2COO+ | dioxymethyl cation | 2.011 | 1 | 3 |
1.944 | 1 | 4 | ||
Mg(OH)2 | Magnesium dihydroxide | 0.928 | 2 | 4 |
0.928 | 3 | 5 | ||
CH2NOH | formaldoxime | 0.938 | 3 | 6 |
HOCHNH | hydroxymethylimine | 0.944 | 2 | 5 |
CH2COH+ | ketene, protonated | 0.962 | 3 | 6 |
CH2BOH | hydroxy(methylene)borane | 0.942 | 3 | 6 |
CH2FOH | fluoromethanol | 0.940 | 3 | 6 |
CH2CHOH | ethenol | 0.940 | 3 | 7 |
CH3OOH | Methyl peroxide | 0.942 | 3 | 7 |
H2CONH2+ | protonated formamide | 0.950 | 2 | 7 |
NH2CHOH+ | Formamide, O-protonated | 0.950 | 2 | 7 |
CH3CHOH | 1-hydroxy-ethyl radical | 0.938 | 3 | 8 |
CH3CH2OH | Ethanol | 0.938 | 3 | 4 |
HNO3 | Nitric acid | 0.947 | 2 | 5 |
HClO3 | Chloric Acid | 2.371 | 2 | 5 |
H3BO3 | Boric acid | 0.939 | 2 | 5 |
0.939 | 3 | 6 | ||
0.939 | 4 | 7 | ||
H3AlO3 | Aluminum hydroxide | 0.935 | 2 | 5 |
0.935 | 3 | 6 | ||
0.935 | 4 | 7 | ||
CH2FCH2OH | 2-fluoroethanol | 0.940 | 3 | 9 |
C3H7OH | 1-Propanol | 0.938 | 4 | 12 |
C3H2O2 | Propiolic acid | 0.945 | 4 | 7 |
C2H4O4 | Formic acid dimer | 0.959 | 5 | 10 |
0.959 | 6 | 9 | ||
C6H12O2 | Hexanoic acid | 0.944 | 7 | 20 |