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18 10 26 16 45

B2PLYP=FULL/STO-3G for rOH

Histogram of Bond length differences (in Å) vs number of species


Differences greater than 0.220 are in the 0.220 bin. Differences less than -0.020 are in the -0.020 bin.

histogram chart 12
histogram chart 10 histogram chart
histogram chart 8 histogram chart
histogram chart 6 histogram chart
histogram chart 4 histogram chart histogram chart
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart
-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 hydroxide0.031
Most positive difference OH- hydroxide anion0.141

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
LiOH lithium hydroxide 0.969 0.031
H3O+ hydronium cation 0.976 0.039
CH3CH2OH Ethanol 0.971 0.050
HCOOH Formic acid 0.972 0.052
H2O+ water cation 0.999 0.060
HOCl hypochlorous acid 0.973 0.060
H2O Water 0.958 0.061
C3H6O 2-Propen-1-ol 0.960 0.062
NH2OH hydroxylamine 0.962 0.063
CF3COOH trifluoroacetic acid 0.960 0.064
HOI Hypoiodous acid 0.967 0.065
HOSH hydrogen thioperoxide 0.961 0.068
CH2NOH formaldoxime 0.956 0.070
HNO3 Nitric acid 0.964 0.070
HO2 Hydroperoxy radical 0.971 0.070
HOBr Hypobromous acid 0.961 0.071
OH Hydroxyl radical 0.970 0.072
HOF Hypofluorous acid 0.960 0.078
OH+ hydoxyl cation 1.029 0.079
KOH Potassium hydroxide 0.912 0.100
OH- hydroxide anion 0.964 0.141