Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.020 | -0.010 | 0.000 | 0.010 | 0.020 | 0.030 | 0.040 | 0.050 | 0.060 | 0.070 | 0.080 | 0.090 | 0.100 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | C3H8O2 | Propylene glycol | -0.014 |
Most positive difference | KOH | Potassium hydroxide | 0.060 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
C3H8O2 | Propylene glycol | 1.000 | -0.014 |
C3H8O2 | 1,3-Propanediol | 0.980 | -0.004 |
LiOH | lithium hydroxide | 0.969 | -0.003 |
CH3CH2OH | Ethanol | 0.971 | 0.007 |
HOCl | hypochlorous acid | 0.973 | 0.012 |
H2NCH2COOH | Glycine | 0.974 | 0.012 |
HCOOH | Formic acid | 0.972 | 0.015 |
H2SO4 | Sulfuric acid | 0.970 | 0.016 |
NH2OH | hydroxylamine | 0.962 | 0.017 |
C3H6O | 2-Propen-1-ol | 0.960 | 0.018 |
H2O | Water | 0.958 | 0.019 |
HO2 | Hydroperoxy radical | 0.971 | 0.020 |
H3O+ | hydronium cation | 0.976 | 0.020 |
CH2CHOH | ethenol | 0.960 | 0.021 |
HOSH | hydrogen thioperoxide | 0.961 | 0.021 |
CH3OH | Methyl alcohol | 0.956 | 0.021 |
OH | Hydroxyl radical | 0.970 | 0.022 |
H2O+ | water cation | 0.999 | 0.022 |
HOBr | Hypobromous acid | 0.961 | 0.023 |
CH3CHNOH | Acetaldoxime | 0.956 | 0.023 |
C6H5OH | phenol | 0.956 | 0.023 |
CH2NOH | formaldoxime | 0.956 | 0.024 |
HNO3 | Nitric acid | 0.964 | 0.024 |
H2O3 | Hydrogen trioxide | 0.963 | 0.024 |
OH+ | hydoxyl cation | 1.029 | 0.024 |
C2H6O2 | 1,2-Ethanediol | 0.950 | 0.026 |
CF3COOH | trifluoroacetic acid | 0.960 | 0.026 |
HNO2 | Nitrous acid | 0.959 | 0.027 |
HOF | Hypofluorous acid | 0.960 | 0.027 |
OH- | hydroxide anion | 0.964 | 0.031 |
H2O2 | Hydrogen peroxide | 0.950 | 0.033 |
MgOH | magnesium hydroxide | 0.940 | 0.034 |
KOH | Potassium hydroxide | 0.912 | 0.060 |