Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP4=FULL/3-21G
100 | ||||||||||||||||||||||||||||||||||||||||
80 | ||||||||||||||||||||||||||||||||||||||||
60 | ||||||||||||||||||||||||||||||||||||||||
40 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
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 |
---|---|
1.061 | 0.229 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BeOH | beryllium monohydroxide | 0.969 |
Highest value | H2COO | Dioxymethyl radical | 2.096 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH- | hydroxide anion | 1.066 | 1 | 2 |
OH | Hydroxyl radical | 1.013 | 1 | 2 |
OH+ | hydoxyl cation | 1.070 | 1 | 2 |
H2O | Water | 0.993 | 1 | 2 |
0.993 | 1 | 3 | ||
H2O+ | water cation | 1.031 | 1 | 2 |
1.031 | 1 | 3 | ||
H3O+ | hydronium cation | 0.992 | 1 | 2 |
0.992 | 1 | 3 | ||
0.992 | 1 | 4 | ||
LiOH | lithium hydroxide | 0.981 | 1 | 3 |
HO2 | Hydroperoxy radical | 1.004 | 1 | 3 |
HO2+ | Hydroperoxy cation | 1.051 | 1 | 3 |
BeOH | beryllium monohydroxide | 0.969 | 1 | 3 |
NOH | Hydroxyimidogen | 1.002 | 2 | 3 |
NOH+ | O-protonated nitric oxide | 1.035 | 2 | 3 |
COH+ | Carbon Monoxide, protonated | 1.022 | 2 | 3 |
SOH+ | Sulfur Monoxide, protonated | 1.014 | 2 | 3 |
KOH | Potassium hydroxide | 0.996 | 2 | 3 |
HOCl | hypochlorous acid | 1.009 | 1 | 2 |
HOCl+ | hypochlorous acid cation | 1.031 | 1 | 2 |
HOBr | Hypobromous acid | 1.006 | 1 | 2 |
HOBr+ | Hypobromous acid cation | 1.023 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 1.032 | 1 | 3 |
1.032 | 2 | 4 | ||
HOCH | hydroxycarbene | 0.997 | 2 | 4 |
H2OO | water oxide | 0.993 | 1 | 3 |
0.993 | 1 | 4 | ||
HOSH | hydrogen thioperoxide | 1.002 | 2 | 4 |
CH2OH | Hydroxymethyl radical | 0.993 | 2 | 5 |
CH2OH+ | hydroxymethyl cation | 1.013 | 2 | 5 |
NH2OH | hydroxylamine | 0.997 | 2 | 3 |
NH2OH+ | Hydroxylamine cation | 1.013 | 2 | 3 |
H2POH | Phosphinous acid | 0.994 | 2 | 3 |
CH3OH- | Methyl alcohol anion | 1.837 | 2 | 6 |
CH3OH | Methyl alcohol | 0.995 | 2 | 6 |
CH3OH+ | Methyl alcohol cation | 1.023 | 2 | 6 |
NH3OH+ | N-protonated hydroxylamine | 1.010 | 2 | 3 |
H2OH2O | water dimer | 0.996 | 1 | 2 |
1.827 | 1 | 3 | ||
0.992 | 2 | 4 | ||
0.993 | 3 | 5 | ||
0.993 | 3 | 6 | ||
NH2OH2+ | protonated hydroxylamine | 1.006 | 2 | 5 |
1.006 | 2 | 6 | ||
SiH3OH | silanol | 0.987 | 2 | 6 |
H5O2+ | Dihydroxonium ion | 1.202 | 1 | 2 |
1.202 | 1 | 3 | ||
0.985 | 2 | 4 | ||
0.985 | 2 | 5 | ||
0.985 | 3 | 6 | ||
0.985 | 3 | 7 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.027 | 3 | 4 |
SO2H+ | protonated sulfur dioxide | 1.021 | 2 | 4 |
HCOOH | Formic acid | 1.000 | 2 | 5 |
Be(OH)2 | Beryllium hydroxide | 0.975 | 2 | 4 |
0.975 | 3 | 5 | ||
H2O3 | Hydrogen trioxide | 1.006 | 2 | 4 |
1.006 | 3 | 5 | ||
H2COO | Dioxymethyl radical | 2.096 | 1 | 3 |
2.065 | 1 | 4 | ||
H2COO+ | dioxymethyl cation | 2.092 | 1 | 3 |
2.004 | 1 | 4 | ||
CH2NOH | formaldoxime | 0.998 | 3 | 6 |
HOCHNH | hydroxymethylimine | 1.000 | 2 | 5 |
CH2COH+ | ketene, protonated | 1.017 | 3 | 6 |
CH2BOH | hydroxy(methylene)borane | 0.993 | 3 | 6 |
CH2FOH | fluoromethanol | 0.994 | 3 | 6 |
CH2(OH)2 | methanediol | 0.996 | 2 | 6 |
0.996 | 3 | 7 | ||
H2CONH2+ | protonated formamide | 1.002 | 2 | 7 |
NH2CHOH+ | Formamide, O-protonated | 1.002 | 2 | 7 |
CH3CHOH | 1-hydroxy-ethyl radical | 0.993 | 3 | 8 |
CH3CHOH+ | acetaldehyde, protonated | 1.009 | 3 | 8 |
H2SO3 | Sulfurous acid | 1.013 | 3 | 5 |
1.013 | 4 | 6 | ||
HOCH2CN | cyanomethanol | 0.996 | 3 | 6 |
NH2COOH | Carbamic acid | 0.994 | 4 | 7 |
H3AlO3 | Aluminum hydroxide | 0.976 | 2 | 5 |
0.976 | 3 | 6 | ||
0.976 | 4 | 7 | ||
NH3COOH+ | protonated Carbamic acid | 1.000 | 4 | 7 |
NH2COOH2+ | Carbamic acid, O-protonated | 0.997 | 2 | 8 |
0.999 | 4 | 7 | ||
CH3CHNOH | Acetaldoxime | 0.997 | 4 | 5 |
CH3C(OH)=NH | Ethaninidic acid | 0.999 | 4 | 9 |
H2NCOHNH2+ | urea, protonated | 0.994 | 2 | 5 |
CH2FCH2OH | 2-fluoroethanol | 0.997 | 3 | 9 |
CH2ClCH2OH | 2-Chloroethanol | 0.995 | 4 | 9 |
C3H5OH | Cyclopropanol | 0.996 | 4 | 10 |
C3H6O | Acetone enol | 0.996 | 4 | 10 |
CH2ClCH2OH2+ | 2-chloroethanol, protonated | 0.993 | 4 | 9 |
0.993 | 4 | 10 | ||
HOCH2CH2NH2 | monoethanolamine | 1.005 | 4 | 11 |
HOONO2 | peroxy nitric acid | 1.004 | 3 | 6 |
HSO4- | bisulfate anion | 1.005 | 2 | 6 |
CF3OH | trifluoromethanol | 0.991 | 2 | 6 |
C3H2O2 | Propiolic acid | 1.000 | 4 | 7 |
HOCHCCHOH | allenediol | 0.997 | 4 | 8 |
0.997 | 5 | 9 | ||
CH3CH2COOH | Propanoic Acid | 0.999 | 4 | 11 |
C4H10O | 1-Butanol | 0.995 | 5 | 15 |
C2H2O4 | Oxalic Acid | 1.004 | 3 | 7 |
1.004 | 4 | 8 | ||
CF3COOH | trifluoroacetic acid | 0.998 | 3 | 8 |
HO2CCHNH2CH2OH | Serine | 0.999 | 2 | 8 |
0.997 | 6 | 12 |