Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/6-311+G(3df,2p)
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 | 2.80 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.037 | 0.262 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | MgOH | magnesium hydroxide | 0.949 |
Highest value | HClO3 | Chloric Acid | 2.453 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH | Hydroxyl radical | 0.974 | 1 | 2 |
OH+ | hydoxyl cation | 1.036 | 1 | 2 |
H2O- | water anion | 1.037 | 1 | 2 |
1.037 | 1 | 3 | ||
H2O | Water | 0.961 | 1 | 2 |
0.961 | 1 | 3 | ||
H2O+ | water cation | 1.005 | 1 | 2 |
1.005 | 1 | 3 | ||
D2O | Deuterium oxide | 0.961 | 1 | 2 |
0.961 | 1 | 3 | ||
HDO | Water-d1 | 0.961 | 1 | 2 |
0.961 | 1 | 3 | ||
LiOH | lithium hydroxide | 0.950 | 1 | 3 |
HO2 | Hydroperoxy radical | 0.973 | 1 | 3 |
BeOH | beryllium monohydroxide | 0.951 | 1 | 3 |
NaOH | sodium hydroxide | 0.952 | 1 | 3 |
MgOH | magnesium hydroxide | 0.949 | 1 | 3 |
SOH+ | Sulfur Monoxide, protonated | 0.984 | 2 | 3 |
KOH | Potassium hydroxide | 0.955 | 2 | 3 |
HOF | Hypofluorous acid | 0.970 | 1 | 2 |
HOCl | hypochlorous acid | 0.966 | 1 | 2 |
HOCl+ | hypochlorous acid cation | 0.991 | 1 | 2 |
DOCl | Hypochlorous acid-d | 0.967 | 1 | 2 |
H2O2 | Hydrogen peroxide | 0.966 | 1 | 3 |
0.966 | 2 | 4 | ||
H2OO | water oxide | 0.969 | 1 | 3 |
0.969 | 1 | 4 | ||
HOSH | hydrogen thioperoxide | 0.963 | 2 | 4 |
CH2OH | Hydroxymethyl radical | 0.961 | 2 | 5 |
CH2OH+ | hydroxymethyl cation | 0.982 | 2 | 5 |
NH2OH | hydroxylamine | 0.961 | 2 | 3 |
NH2OH+ | Hydroxylamine cation | 0.981 | 2 | 3 |
CH3OH+ | Methyl alcohol cation | 0.985 | 2 | 6 |
NH3OH+ | N-protonated hydroxylamine | 0.973 | 2 | 3 |
NH2OH2+ | protonated hydroxylamine | 0.977 | 2 | 5 |
0.979 | 2 | 6 | ||
SiH3OH | silanol | 0.958 | 2 | 6 |
H5O2+ | Dihydroxonium ion | 1.200 | 1 | 2 |
1.200 | 1 | 3 | ||
0.967 | 2 | 4 | ||
0.968 | 2 | 5 | ||
0.967 | 3 | 6 | ||
0.968 | 3 | 7 | ||
HOCO | Hydrocarboxyl radical | 0.965 | 2 | 4 |
HNO2 | Nitrous acid | 0.968 | 1 | 2 |
O3H+ | protonated ozone | 1.876 | 2 | 4 |
HCOOH | Formic acid | 0.969 | 2 | 5 |
Be(OH)2 | Beryllium hydroxide | 0.952 | 2 | 4 |
0.952 | 3 | 5 | ||
H2COO | Dioxymethyl radical | 2.018 | 1 | 3 |
1.974 | 1 | 4 | ||
H2COO+ | dioxymethyl cation | 2.040 | 1 | 3 |
1.959 | 1 | 4 | ||
HOCHNH | hydroxymethylimine | 0.961 | 2 | 5 |
CH2COH+ | ketene, protonated | 0.985 | 3 | 6 |
CH2FOH | fluoromethanol | 0.962 | 3 | 6 |
NH2CHOH+ | Formamide, O-protonated | 0.973 | 2 | 7 |
NH2CH2OH | aminomethanol | 0.962 | 3 | 8 |
CH3CH2OH | Ethanol | 0.960 | 3 | 4 |
HNO3 | Nitric acid | 0.971 | 2 | 5 |
HClO3 | Chloric Acid | 2.453 | 2 | 5 |
HOCH2CN | cyanomethanol | 0.962 | 3 | 6 |
H3AlO3 | Aluminum hydroxide | 0.956 | 2 | 5 |
0.956 | 3 | 6 | ||
0.956 | 4 | 7 | ||
CH3COOH | Acetic acid | 0.968 | 7 | 8 |
CH3CHNOH | Acetaldoxime | 0.961 | 4 | 5 |
CH3C(OH)=NH | Ethaninidic acid | 0.967 | 4 | 9 |
CH2FCH2OH | 2-fluoroethanol | 0.962 | 3 | 9 |
C2H6O2 | 1,2-Ethanediol | 0.960 | 3 | 5 |
0.960 | 4 | 6 | ||
C3H6O | Acetone enol | 0.963 | 4 | 10 |
CH3CHOHCH3 | Isopropyl alcohol | 0.961 | 4 | 12 |
C3H7OH | 1-Propanol | 0.960 | 4 | 12 |
HSO3F | Fluorosulfonic acid | 0.969 | 1 | 2 |
H2SO4 | Sulfuric acid | 0.968 | 5 | 6 |
0.968 | 4 | 7 | ||
C3H4O2 | 2-Propenoic acid | 0.967 | 1 | 2 |
H2NCH2COOH | Glycine | 0.968 | 3 | 6 |
C3H8O2 | Propylene glycol | 0.964 | 1 | 2 |
0.961 | 3 | 4 | ||
C4H8O | Cyclobutanol | 0.962 | 5 | 13 |
C3H8O2 | Hydroperoxide, 1-methylethyl | 0.965 | 1 | 2 |
C4H10O | Ethanol, 1,1-dimethyl- | 0.962 | 14 | 15 |
C4H10O | 2-Butanol, (.+/-.)- | 0.963 | 1 | 2 |
C2H3NO3 | Oxamic acid | 0.969 | 5 | 9 |
C3H8O3 | 1,2,3-Propanetriol | 0.960 | 9 | 10 |
0.959 | 11 | 12 | ||
0.964 | 13 | 14 | ||
C5H10O | Cyclopentanol | 0.961 | 15 | 16 |
C4H10O2 | 1,3-Butanediol | 0.961 | 1 | 2 |
0.960 | 3 | 4 | ||
C4H10O2 | 1,4-Butanediol | 0.960 | 1 | 7 |
0.960 | 2 | 8 | ||
C4H11NO | Diethylhydroxylamine | 0.975 | 2 | 3 |
C5H12O | 1-Pentanol | 0.960 | 1 | 2 |
C5H12O | 1-Butanol, 3-methyl- | 0.960 | 15 | 16 |
C5H12O | 1-Butanol, 2-methyl- | 0.960 | 5 | 6 |
C5H12O | 2-Butanol, 3-methyl- | 0.961 | 9 | 10 |
C5H12O | 2-Pentanol | 0.961 | 5 | 6 |
C6H5OH | phenol | 0.962 | 7 | 8 |