Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYPultrafine/6-31+G**
140 | ||||||||||||||||||||||||||||||||||
120 | ||||||||||||||||||||||||||||||||||
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 |
---|---|
1.070 | 0.300 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BeOH | beryllium monohydroxide | 0.950 |
Highest value | HClO3 | Chloric Acid | 2.590 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH- | hydroxide anion | 0.970 | 1 | 2 |
OH | Hydroxyl radical | 0.980 | 1 | 2 |
OH+ | hydoxyl cation | 1.042 | 1 | 2 |
H2O- | water anion | 0.990 | 1 | 2 |
0.990 | 1 | 3 | ||
H2O | Water | 0.965 | 1 | 2 |
0.965 | 1 | 3 | ||
H2O+ | water cation | 1.009 | 1 | 2 |
1.009 | 1 | 3 | ||
D2O | Deuterium oxide | 0.965 | 1 | 2 |
0.965 | 1 | 3 | ||
HDO | Water-d1 | 0.965 | 1 | 2 |
0.965 | 1 | 3 | ||
H3O+ | hydronium cation | 0.982 | 1 | 2 |
0.982 | 1 | 3 | ||
0.982 | 1 | 4 | ||
LiOH | lithium hydroxide | 0.955 | 1 | 3 |
HO2 | Hydroperoxy radical | 0.980 | 1 | 3 |
HO2+ | Hydroperoxy cation | 1.020 | 1 | 3 |
BeOH | beryllium monohydroxide | 0.950 | 1 | 3 |
NOH | Hydroxyimidogen | 0.977 | 2 | 3 |
NOH+ | O-protonated nitric oxide | 1.026 | 2 | 3 |
COH+ | Carbon Monoxide, protonated | 0.997 | 2 | 3 |
SOH+ | Sulfur Monoxide, protonated | 0.989 | 2 | 3 |
KOH | Potassium hydroxide | 0.960 | 2 | 3 |
HOF | Hypofluorous acid | 0.976 | 1 | 2 |
HOCl | hypochlorous acid | 0.972 | 1 | 2 |
HOCl+ | hypochlorous acid cation | 0.998 | 1 | 2 |
DOCl | Hypochlorous acid-d | 0.972 | 1 | 2 |
H2O2 | Hydrogen peroxide | 0.971 | 1 | 3 |
0.971 | 2 | 4 | ||
H2OO | water oxide | 0.972 | 1 | 3 |
0.972 | 1 | 4 | ||
HOSH | hydrogen thioperoxide | 0.969 | 2 | 4 |
CH2OH | Hydroxymethyl radical | 0.966 | 2 | 5 |
CH2OH+ | hydroxymethyl cation | 0.986 | 2 | 5 |
NH2OH | hydroxylamine | 0.967 | 2 | 3 |
NH2OH+ | Hydroxylamine cation | 0.985 | 2 | 3 |
CH3OH- | Methyl alcohol anion | 0.984 | 2 | 6 |
CH3OH+ | Methyl alcohol cation | 0.990 | 2 | 6 |
NH3OH+ | N-protonated hydroxylamine | 0.978 | 2 | 3 |
H2OH2O | water dimer | 0.974 | 1 | 2 |
1.963 | 1 | 3 | ||
0.965 | 2 | 4 | ||
0.968 | 3 | 5 | ||
0.968 | 3 | 6 | ||
NH2OH2+ | protonated hydroxylamine | 0.981 | 2 | 5 |
0.983 | 2 | 6 | ||
SiH3OH | silanol | 0.963 | 2 | 6 |
H2ONH3 | Water Ammonia Dimer | 0.981 | 1 | 2 |
0.964 | 2 | 4 | ||
H5O2+ | Dihydroxonium ion | 1.199 | 1 | 2 |
1.199 | 1 | 3 | ||
0.971 | 2 | 4 | ||
0.972 | 2 | 5 | ||
0.971 | 3 | 6 | ||
0.972 | 3 | 7 | ||
HOCN | cyanic acid | 0.971 | 3 | 4 |
HOCO | Hydrocarboxyl radical | 0.970 | 2 | 4 |
HNO2 | Nitrous acid | 0.973 | 1 | 2 |
O3H+ | protonated ozone | 0.998 | 2 | 4 |
NNOH+ | Nitrous Oxide, O-protonated | 0.996 | 3 | 4 |
SO2H+ | protonated sulfur dioxide | 0.991 | 2 | 4 |
HCOOH | Formic acid | 0.974 | 2 | 5 |
Be(OH)2 | Beryllium hydroxide | 0.955 | 2 | 4 |
0.955 | 3 | 5 | ||
HCCOH | ethynol | 0.969 | 3 | 5 |
H2COO | Dioxymethyl radical | 2.028 | 1 | 3 |
1.984 | 1 | 4 | ||
H2COO+ | dioxymethyl cation | 2.052 | 1 | 3 |
1.966 | 1 | 4 | ||
CH2NOH | formaldoxime | 0.967 | 3 | 6 |
HOCHNH | hydroxymethylimine | 0.966 | 2 | 5 |
CH2COH+ | ketene, protonated | 0.989 | 3 | 6 |
CH2BOH | hydroxy(methylene)borane | 0.967 | 3 | 6 |
CH2FOH | fluoromethanol | 0.967 | 3 | 6 |
H2OH2CO | water formaldehyde dimer | 0.973 | 1 | 2 |
1.982 | 1 | 3 | ||
0.964 | 2 | 4 | ||
CH2CHOH | ethenol | 0.968 | 3 | 7 |
NH2CHOH+ | Formamide, O-protonated | 0.977 | 2 | 7 |
CH3CHOH | 1-hydroxy-ethyl radical | 0.965 | 3 | 8 |
CH3CHOH+ | acetaldehyde, protonated | 0.981 | 3 | 8 |
NH2CH2OH | aminomethanol | 0.967 | 3 | 8 |
H2OCH3OH | water methanol dimer | 0.975 | 1 | 2 |
1.885 | 1 | 3 | ||
0.964 | 2 | 4 | ||
0.966 | 3 | 5 | ||
CH3OHH2O | methanol water dimer | 0.972 | 1 | 2 |
1.928 | 1 | 3 | ||
0.966 | 3 | 5 | ||
0.966 | 3 | 6 | ||
CH3CH2OH | Ethanol | 0.965 | 3 | 4 |
HNO3 | Nitric acid | 0.976 | 2 | 5 |
HClO3 | Chloric Acid | 2.590 | 2 | 5 |
H2SO3 | Sulfurous acid | 0.976 | 3 | 5 |
0.976 | 4 | 6 | ||
HOCH2CN | cyanomethanol | 0.967 | 3 | 6 |
NH2COOH | Carbamic acid | 0.969 | 4 | 7 |
H3AlO3 | Aluminum hydroxide | 0.961 | 2 | 5 |
0.961 | 3 | 6 | ||
0.961 | 4 | 7 | ||
HCOOHH2O | Formic acid water dimer | 0.994 | 1 | 2 |
1.769 | 1 | 3 | ||
0.965 | 3 | 7 | ||
0.976 | 3 | 8 | ||
H2OHCOOH | Water formic acid dimer 1 | 0.968 | 1 | 2 |
2.221 | 1 | 3 | ||
0.964 | 2 | 4 | ||
0.974 | 3 | 5 | ||
H2OHCOOH | Water formic acid dimer 2 | 0.972 | 1 | 2 |
0.964 | 2 | 4 | ||
0.974 | 6 | 8 | ||
CH3COOH | Acetic acid | 0.972 | 7 | 8 |
NH3COOH+ | protonated Carbamic acid | 0.978 | 4 | 7 |
NH2COOH2+ | Carbamic acid, O-protonated | 0.973 | 2 | 8 |
0.976 | 4 | 7 | ||
CH3CHNOH | Acetaldoxime | 0.966 | 4 | 5 |
CH3C(OH)=NH | Ethaninidic acid | 0.972 | 4 | 9 |
H2NCOHNH2+ | urea, protonated | 0.971 | 2 | 5 |
CH2FCH2OH | 2-fluoroethanol | 0.967 | 3 | 9 |
CH2ClCH2OH | 2-Chloroethanol | 0.966 | 4 | 9 |
C3H6O | 2-Propen-1-ol | 0.966 | 4 | 10 |
C3H5OH | Cyclopropanol | 0.967 | 4 | 10 |
C3H6O | Acetone enol | 0.967 | 4 | 10 |
CH2ClCH2OH2+ | 2-chloroethanol, protonated | 0.978 | 4 | 9 |
0.978 | 4 | 10 | ||
H2OCH3OCH3 | water dimethylether dimer | 0.976 | 1 | 2 |
1.873 | 1 | 3 | ||
0.964 | 2 | 6 | ||
C3H7OH | 1-Propanol | 0.965 | 4 | 12 |
HSO3F | Fluorosulfonic acid | 0.975 | 1 | 2 |
H2SO4 | Sulfuric acid | 0.974 | 4 | 7 |
0.974 | 5 | 6 | ||
C2H2O4 | Oxalic Acid | 0.978 | 3 | 7 |
0.978 | 4 | 8 | ||
C2H4O4 | Formic acid dimer | 1.063 | 5 | 10 |
1.063 | 6 | 9 | ||
HCONH2CN2H4 | formamide aminomethanimine dimer | 1.897 | 5 | 8 |
C4H8O2 | Butanoic acid | 0.972 | 5 | 14 |
C5H9NO2 | Proline | 0.971 | 8 | 17 |
C6H12O6 | Inositol | 0.967 | 7 | 19 |
0.967 | 8 | 20 | ||
0.967 | 9 | 21 | ||
0.967 | 10 | 22 | ||
0.967 | 11 | 23 | ||
0.967 | 12 | 24 |