Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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0 | ||||||||||||||||||||||||||||||||||||||||
-0.020 | 0.000 | 0.020 | 0.040 | 0.060 | 0.080 | 0.100 | 0.120 | 0.140 | 0.160 | 0.180 | 0.200 | 0.220 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | LiOH | lithium hydroxide | 0.043 |
Most positive difference | OH- | hydroxide anion | 0.162 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
LiOH | lithium hydroxide | 0.969 | 0.043 |
HOCH2COOH | Hydroxyacetic acid | 0.989 | 0.053 |
C3H8O2 | 1,3-Propanediol | 0.980 | 0.055 |
H3O+ | hydronium cation | 0.976 | 0.057 |
CH3CH2OH | Ethanol | 0.971 | 0.068 |
HCOOH | Formic acid | 0.972 | 0.070 |
HClO4 | perchloric acid | 0.980 | 0.077 |
HOCO+ | Hydrocarboxyl cation | 0.977 | 0.077 |
HOCl | hypochlorous acid | 0.973 | 0.077 |
CH2CHOH | ethenol | 0.960 | 0.078 |
H2O | Water | 0.958 | 0.080 |
C3H6O | 2-Propen-1-ol | 0.960 | 0.080 |
NH2OH | hydroxylamine | 0.962 | 0.081 |
HOI | Hypoiodous acid | 0.967 | 0.081 |
H2O+ | water cation | 0.999 | 0.081 |
CF3COOH | trifluoroacetic acid | 0.960 | 0.083 |
CH3OH | Methyl alcohol | 0.956 | 0.083 |
CaOH | Calcium monohydroxide | 0.930 | 0.086 |
HOSH | hydrogen thioperoxide | 0.961 | 0.086 |
CH2NOH | formaldoxime | 0.956 | 0.087 |
HOBr | Hypobromous acid | 0.961 | 0.087 |
HNO3 | Nitric acid | 0.964 | 0.088 |
HO2 | Hydroperoxy radical | 0.971 | 0.089 |
OH | Hydroxyl radical | 0.970 | 0.091 |
H2O3 | Hydrogen trioxide | 0.963 | 0.093 |
HOF | Hypofluorous acid | 0.960 | 0.099 |
OH+ | hydoxyl cation | 1.029 | 0.101 |
H2O2 | Hydrogen peroxide | 0.950 | 0.103 |
HOCH2COOH | Hydroxyacetic acid | 0.956 | 0.107 |
MgOH | magnesium hydroxide | 0.940 | 0.108 |
OH- | hydroxide anion | 0.964 | 0.162 |