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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
LSDA/6-311G**
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120 | ![]() |
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100 | ![]() |
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0 | ![]() |
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0.90 | 1.00 | 1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.014 | 0.170 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Mg(OH)2 | Magnesium dihydroxide | 0.955 |
Highest value | H2COO+ | dioxymethyl cation | 2.044 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH- | hydroxide anion | 0.982 | 1 | 2 |
OH | Hydroxyl radical | 0.984 | 1 | 2 |
OH+ | hydoxyl cation | 1.054 | 1 | 2 |
H2O | Water | 0.969 | 1 | 2 |
0.969 | 1 | 3 | ||
D2O | Deuterium oxide | 0.969 | 1 | 2 |
0.969 | 1 | 3 | ||
HDO | Water-d1 | 0.969 | 1 | 2 |
0.969 | 1 | 3 | ||
H3O+ | hydronium cation | 0.988 | 1 | 2 |
0.988 | 1 | 3 | ||
0.988 | 1 | 4 | ||
LiOH | lithium hydroxide | 0.959 | 1 | 3 |
HO2- | Hydroperoxy anion | 0.967 | 1 | 3 |
HO2 | Hydroperoxy radical | 0.984 | 1 | 3 |
HO2+ | Hydroperoxy cation | 1.033 | 1 | 3 |
BeOH | beryllium monohydroxide | 0.956 | 1 | 3 |
NOH | Hydroxyimidogen | 0.985 | 2 | 3 |
NOH+ | O-protonated nitric oxide | 1.046 | 2 | 3 |
COH+ | Carbon Monoxide, protonated | 1.011 | 2 | 3 |
NaOH | sodium hydroxide | 0.965 | 1 | 3 |
MgOH | magnesium hydroxide | 0.963 | 1 | 3 |
KOH | Potassium hydroxide | 0.965 | 2 | 3 |
HOF | Hypofluorous acid | 0.980 | 1 | 2 |
HOCl | hypochlorous acid | 0.977 | 1 | 2 |
DOCl | Hypochlorous acid-d | 0.977 | 1 | 2 |
HOBr | Hypobromous acid | 0.977 | 1 | 2 |
HOBr+ | Hypobromous acid cation | 0.999 | 1 | 2 |
H2O2 | Hydrogen peroxide | 0.975 | 1 | 3 |
0.975 | 2 | 4 | ||
H2O2+ | Hydrogen peroxide cation | 1.009 | 1 | 3 |
1.009 | 2 | 4 | ||
HOCH | hydroxycarbene | 0.980 | 2 | 4 |
CH2OH | Hydroxymethyl radical | 0.971 | 2 | 5 |
CH2OH+ | hydroxymethyl cation | 0.995 | 2 | 5 |
NH2OH | hydroxylamine | 0.970 | 2 | 3 |
H3O2+ | hydrogen peroxide, protonated | 0.992 | 1 | 3 |
0.998 | 2 | 4 | ||
0.998 | 2 | 5 | ||
H2POH | Phosphinous acid | 0.969 | 2 | 3 |
CH3OH- | Methyl alcohol anion | 1.072 | 2 | 6 |
CH3OH | Methyl alcohol | 0.969 | 2 | 6 |
H2OH2O | water dimer | 0.986 | 1 | 2 |
1.750 | 1 | 3 | ||
0.968 | 2 | 4 | ||
0.971 | 3 | 5 | ||
0.971 | 3 | 6 | ||
CH3OH2+ | Methanol, protonated | 0.985 | 2 | 6 |
0.985 | 2 | 7 | ||
H5O2+ | Dihydroxonium ion | 1.191 | 1 | 2 |
1.191 | 1 | 3 | ||
0.975 | 2 | 4 | ||
0.976 | 2 | 5 | ||
0.975 | 3 | 6 | ||
0.976 | 3 | 7 | ||
HOCN | cyanic acid | 0.976 | 3 | 4 |
HOCO+ | Hydrocarboxyl cation | 0.997 | 2 | 4 |
HNO2 | Nitrous acid | 0.978 | 1 | 2 |
O3H+ | protonated ozone | 1.006 | 2 | 4 |
NNOH+ | Nitrous Oxide, O-protonated | 1.004 | 3 | 4 |
SO2H+ | protonated sulfur dioxide | 0.999 | 2 | 4 |
HOClO | Chlorous acid | 0.980 | 2 | 4 |
HCOOH | Formic acid | 0.982 | 2 | 5 |
Be(OH)2 | Beryllium hydroxide | 0.961 | 2 | 4 |
0.961 | 3 | 5 | ||
H2O3 | Hydrogen trioxide | 0.980 | 2 | 4 |
0.980 | 3 | 5 | ||
HCCOH | ethynol | 0.975 | 3 | 5 |
H2COO | Dioxymethyl radical | 2.029 | 1 | 3 |
1.986 | 1 | 4 | ||
H2COO+ | dioxymethyl cation | 2.044 | 1 | 3 |
1.972 | 1 | 4 | ||
Mg(OH)2 | Magnesium dihydroxide | 0.955 | 2 | 4 |
0.955 | 3 | 5 | ||
CH2NOH | formaldoxime | 0.972 | 3 | 6 |
CH2OOH | CH2OOH radical | 0.977 | 3 | 6 |
HOCHNH | hydroxymethylimine | 0.982 | 2 | 5 |
CH2COH+ | ketene, protonated | 0.997 | 3 | 6 |
CH2BOH | hydroxy(methylene)borane | 0.973 | 3 | 6 |
CH2(OH)2 | methanediol | 0.973 | 2 | 6 |
0.973 | 3 | 7 | ||
CH2CHOH | ethenol | 0.975 | 3 | 7 |
CH3OOH | Methyl peroxide | 0.977 | 3 | 7 |
H2CONH2+ | protonated formamide | 0.984 | 2 | 7 |
CH3CHOH | 1-hydroxy-ethyl radical | 0.970 | 3 | 8 |
CH3CHOH+ | acetaldehyde, protonated | 0.988 | 3 | 8 |
CH2CH2OH | 2-hydroxy ethyl radical | 0.969 | 1 | 4 |
HNO3 | Nitric acid | 0.982 | 2 | 5 |
HSO3 | Hydroxysulfonyl radical | 0.973 | 2 | 5 |
HClO3 | Chloric Acid | 0.984 | 2 | 5 |
H2CO3 | Carbonic acid | 0.976 | 3 | 5 |
0.976 | 4 | 6 | ||
H2NO3+ | Nitric Acid, Protonated | 0.996 | 3 | 5 |
0.996 | 4 | 6 | ||
H2SO3 | Sulfurous acid | 0.983 | 3 | 5 |
0.983 | 4 | 6 | ||
NH2COOH | Carbamic acid | 0.976 | 4 | 7 |
H3CO3+ | carbonic acid, protonated | 0.986 | 2 | 5 |
0.986 | 3 | 6 | ||
0.986 | 4 | 7 | ||
H3BO3 | Boric acid | 0.970 | 2 | 5 |
0.970 | 3 | 6 | ||
0.970 | 4 | 7 | ||
C3H4O | allenol | 0.974 | 4 | 8 |
NH3COOH+ | protonated Carbamic acid | 0.985 | 4 | 7 |
NH2COOH2+ | Carbamic acid, O-protonated | 0.983 | 4 | 7 |
0.980 | 2 | 8 | ||
CH3CHNOH | Acetaldoxime | 0.971 | 4 | 5 |
H2NCOHNH2+ | urea, protonated | 0.977 | 2 | 5 |
CH2ClCH2OH | 2-Chloroethanol | 0.969 | 4 | 9 |
C3H6O | 2-Propen-1-ol | 0.969 | 4 | 10 |
C3H5OH | Cyclopropanol | 0.971 | 4 | 10 |
C3H6O | Acetone enol | 0.974 | 4 | 10 |
CH2ClCH2OH2+ | 2-chloroethanol, protonated | 0.985 | 4 | 9 |
0.985 | 4 | 10 | ||
HOCH2CH2NH2 | monoethanolamine | 0.992 | 4 | 11 |
HOONO2 | peroxy nitric acid | 0.981 | 3 | 6 |
HSO4- | bisulfate anion | 0.973 | 2 | 6 |
CF3OH | trifluoromethanol | 0.974 | 2 | 6 |
HSO3F | Fluorosulfonic acid | 0.980 | 1 | 2 |
HClO4 | perchloric acid | 0.983 | 3 | 6 |
CHOCOOH | oxo acetic acid | 0.996 | 5 | 7 |
C3H2O2 | Propiolic acid | 0.981 | 4 | 7 |
H2SO4 | Sulfuric acid | 0.979 | 5 | 6 |
0.979 | 4 | 7 | ||
H2SeO4 | Selenic acid | 0.981 | 4 | 6 |
0.981 | 5 | 7 | ||
H3PO4 | Phosphoric Acid | 0.973 | 3 | 6 |
0.973 | 4 | 7 | ||
0.973 | 5 | 8 | ||
C3H4O2 | propenalol | 1.145 | 5 | 6 |
HOCHCCHOH | allenediol | 0.976 | 4 | 8 |
0.976 | 5 | 9 | ||
CH3CH2COOH | Propanoic Acid | 0.980 | 4 | 11 |
C3H8O2 | 1,3-Propanediol | 0.970 | 6 | 8 |
0.984 | 7 | 9 | ||
C4H8O | Cyclobutanol | 0.973 | 5 | 13 |
C3H8O2 | Hydroperoxide, 1-methylethyl | 0.977 | 1 | 2 |
C4H10O | 1-Butanol | 0.969 | 5 | 15 |
C4H10O | 2-Butanol, (.+/-.)- | 0.974 | 1 | 2 |
C2H2O4 | Oxalic Acid | 0.998 | 3 | 7 |
0.998 | 4 | 8 | ||
CF3COOH | trifluoroacetic acid | 0.981 | 3 | 8 |
C2H3NO3 | Oxamic acid | 1.007 | 5 | 9 |
C2H4O4 | Formic acid dimer | 0.995 | 6 | 9 |
0.995 | 5 | 10 | ||
C4H6O2 | Crotonic Acid | 0.979 | 5 | 12 |
C4H6OS | 4,5-dihydrothiophene-3-ol | 0.971 | 6 | 12 |
C4H6OS | 2,5-dihydrothiophene-3-ol | 0.974 | 6 | 12 |
C4H6OS | 4,5-dihydrothiophene-2-ol | 0.974 | 6 | 12 |
C4H6OS | 2,3-dihydrothiophene-2-ol | 0.971 | 6 | 12 |
C4H8O2 | Butanoic acid | 0.980 | 5 | 14 |
C4H11NO | Diethylhydroxylamine | 0.992 | 2 | 3 |
C5H12O | 3-Pentanol | 0.972 | 6 | 18 |
C5H12O | 2-Butanol, 3-methyl- | 0.971 | 9 | 10 |
C5H12O | 2-Pentanol | 0.971 | 5 | 6 |
C5H5NO | 4-Pyridinol | 0.974 | 7 | 12 |
HO2CCHNH2CH2OH | Serine | 0.977 | 2 | 8 |
0.973 | 6 | 12 | ||
C5H9NO2 | Proline | 0.976 | 8 | 17 |
C6H12O6 | Inositol | 0.973 | 7 | 19 |
0.973 | 8 | 20 | ||
0.973 | 9 | 21 | ||
0.973 | 10 | 22 | ||
0.973 | 11 | 23 | ||
0.973 | 12 | 24 |