Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP=FULL/3-21G*
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 | 3.00 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.084 | 0.286 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BeOH | beryllium monohydroxide | 0.965 |
Highest value | HClO3 | Chloric Acid | 2.620 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH- | hydroxide anion | 1.057 | 1 | 2 |
OH | Hydroxyl radical | 1.011 | 1 | 2 |
OH+ | hydoxyl cation | 1.075 | 1 | 2 |
H2O- | water anion | 1.864 | 1 | 2 |
1.017 | 1 | 3 | ||
H2O | Water | 0.992 | 1 | 2 |
0.992 | 1 | 3 | ||
H2O+ | water cation | 1.034 | 1 | 2 |
1.034 | 1 | 3 | ||
HDO | Water-d1 | 0.992 | 1 | 2 |
0.992 | 1 | 3 | ||
H3O+ | hydronium cation | 0.993 | 1 | 2 |
0.993 | 1 | 3 | ||
0.993 | 1 | 4 | ||
LiOH | lithium hydroxide | 0.977 | 1 | 3 |
HO2 | Hydroperoxy radical | 1.004 | 1 | 3 |
HO2+ | Hydroperoxy cation | 1.051 | 1 | 3 |
BeOH | beryllium monohydroxide | 0.965 | 1 | 3 |
NOH | Hydroxyimidogen | 1.001 | 2 | 3 |
NOH+ | O-protonated nitric oxide | 1.048 | 2 | 3 |
COH+ | Carbon Monoxide, protonated | 1.019 | 2 | 3 |
SOH+ | Sulfur Monoxide, protonated | 1.011 | 2 | 3 |
KOH | Potassium hydroxide | 0.992 | 2 | 3 |
HOF | Hypofluorous acid | 1.004 | 1 | 2 |
HOCl | hypochlorous acid | 1.003 | 1 | 2 |
HOCl+ | hypochlorous acid cation | 1.029 | 1 | 2 |
HOBr | Hypobromous acid | 1.002 | 1 | 2 |
HOI | Hypoiodous acid | 1.001 | 1 | 3 |
H2O2 | Hydrogen peroxide | 0.998 | 1 | 3 |
0.998 | 2 | 4 | ||
H2OO | water oxide | 0.991 | 1 | 3 |
0.991 | 1 | 4 | ||
HOSH | hydrogen thioperoxide | 0.997 | 2 | 4 |
CH2OH | Hydroxymethyl radical | 0.990 | 2 | 5 |
CH2OH+ | hydroxymethyl cation | 1.011 | 2 | 5 |
NH2OH | hydroxylamine | 0.994 | 2 | 3 |
NH2OH+ | Hydroxylamine cation | 1.013 | 2 | 3 |
CH3OH- | Methyl alcohol anion | 1.842 | 2 | 6 |
CH3OH+ | Methyl alcohol cation | 1.022 | 2 | 6 |
NH3OH+ | N-protonated hydroxylamine | 1.009 | 2 | 3 |
H2OH2O | water dimer | 0.990 | 1 | 2 |
1.910 | 1 | 3 | ||
0.989 | 2 | 4 | ||
0.993 | 3 | 5 | ||
0.993 | 3 | 6 | ||
NH2OH2+ | protonated hydroxylamine | 0.995 | 2 | 5 |
0.998 | 2 | 6 | ||
SiH3OH | silanol | 0.982 | 2 | 6 |
H5O2+ | Dihydroxonium ion | 1.199 | 1 | 2 |
1.199 | 1 | 3 | ||
0.984 | 2 | 4 | ||
0.984 | 2 | 5 | ||
0.984 | 3 | 6 | ||
0.984 | 3 | 7 | ||
HOCO | Hydrocarboxyl radical | 0.992 | 2 | 4 |
O3H+ | protonated ozone | 1.942 | 2 | 4 |
NNOH+ | Nitrous Oxide, O-protonated | 1.027 | 3 | 4 |
SO2H+ | protonated sulfur dioxide | 1.014 | 2 | 4 |
HCOOH | Formic acid | 0.998 | 2 | 5 |
Be(OH)2 | Beryllium hydroxide | 0.971 | 2 | 4 |
0.971 | 3 | 5 | ||
H2COO | Dioxymethyl radical | 2.060 | 1 | 3 |
2.029 | 1 | 4 | ||
H2COO+ | dioxymethyl cation | 2.083 | 1 | 3 |
1.990 | 1 | 4 | ||
CH2NOH | formaldoxime | 0.994 | 3 | 6 |
HOCHNH | hydroxymethylimine | 0.995 | 2 | 5 |
CH2COH+ | ketene, protonated | 1.015 | 3 | 6 |
CH2BOH | hydroxy(methylene)borane | 0.990 | 3 | 6 |
CH2FOH | fluoromethanol | 0.992 | 3 | 6 |
NH2CHOH+ | Formamide, O-protonated | 0.999 | 2 | 7 |
CH3CHOH | 1-hydroxy-ethyl radical | 0.990 | 3 | 8 |
CH3CHOH+ | acetaldehyde, protonated | 1.006 | 3 | 8 |
NH2CH2OH | aminomethanol | 0.994 | 3 | 8 |
CH3CH2OH | Ethanol | 0.993 | 3 | 4 |
HNO3 | Nitric acid | 1.005 | 2 | 5 |
HClO3 | Chloric Acid | 2.620 | 2 | 5 |
H2SO3 | Sulfurous acid | 1.004 | 3 | 5 |
1.004 | 4 | 6 | ||
HOCH2CN | cyanomethanol | 0.994 | 3 | 6 |
NH2COOH | Carbamic acid | 0.991 | 4 | 7 |
H3AlO3 | Aluminum hydroxide | 0.980 | 2 | 5 |
0.980 | 3 | 6 | ||
0.980 | 4 | 7 | ||
NH3COOH+ | protonated Carbamic acid | 0.998 | 4 | 7 |
NH2COOH2+ | Carbamic acid, O-protonated | 0.995 | 2 | 8 |
0.997 | 4 | 7 | ||
CH3CHNOH | Acetaldoxime | 0.994 | 4 | 5 |
CH3C(OH)=NH | Ethaninidic acid | 0.996 | 4 | 9 |
H2NCOHNH2+ | urea, protonated | 0.992 | 2 | 5 |
CH2FCH2OH | 2-fluoroethanol | 0.995 | 3 | 9 |
CH2ClCH2OH | 2-Chloroethanol | 0.992 | 4 | 9 |
C3H6O | 2-Propen-1-ol | 0.993 | 4 | 10 |
C3H5OH | Cyclopropanol | 0.993 | 4 | 10 |
C3H6O | Acetone enol | 0.992 | 4 | 10 |
CH2ClCH2OH2+ | 2-chloroethanol, protonated | 0.990 | 4 | 9 |
0.990 | 4 | 10 | ||
HOCH2CH2NH2 | monoethanolamine | 1.007 | 4 | 11 |
C3H7OH | 1-Propanol | 0.992 | 4 | 12 |
HSO4- | bisulfate anion | 0.996 | 2 | 6 |
CH3CH2COOH | Propanoic Acid | 0.996 | 4 | 11 |
C4H10O | 1-Butanol | 0.992 | 5 | 15 |
C2H2O4 | Oxalic Acid | 1.003 | 3 | 7 |
1.003 | 4 | 8 | ||
CF3COOH | trifluoroacetic acid | 0.996 | 3 | 8 |
C4H8O2 | Butanoic acid | 0.996 | 5 | 14 |
HO2CCHNH2CH2OH | Serine | 0.990 | 2 | 8 |
0.986 | 6 | 12 | ||
C5H9NO2 | Proline | 0.990 | 8 | 17 |
C6H12O6 | Inositol | 0.993 | 7 | 19 |
0.993 | 8 | 20 | ||
0.993 | 9 | 21 | ||
0.993 | 10 | 22 | ||
0.993 | 11 | 23 | ||
0.993 | 12 | 24 |