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18 10 26 16 45

wB97X-D/3-21G for rHC

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


Differences greater than 0.025 are in the 0.025 bin. Differences less than -0.035 are in the -0.035 bin.

histogram chart 10
histogram chart 8
histogram chart 6 histogram chart
histogram chart 4 histogram chart histogram chart
histogram chart 2 histogram chart histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-0.035 -0.030 -0.025 -0.020 -0.015 -0.010 -0.005 0.000 0.005 0.010 0.015 0.020 0.025
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CH2BrCl Methane, bromochloro--0.031
Most positive difference CH2ClI chloroiodomethane0.023

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH2BrCl Methane, bromochloro- 1.115 -0.031
C5H8 Bicyclo[1.1.1]pentane 1.107 -0.022
CH2CHCH2F Allyl Fluoride 1.105 -0.022
C5H8 Bicyclo[1.1.1]pentane 1.107 -0.015
CH3CSNH2 Ethanethioamide 1.102 -0.014
H2CSe Selenoformaldehyde 1.090 -0.005
CH2CHCH2F Allyl Fluoride 1.090 -0.004
CH2ClCCCl 1,3-dichloropropyne 1.093 -0.004
CHSNH2 thioformamide 1.090 -0.002
C2H2N2O Furazan 1.076 -0.001
CH2CHCH2F Allyl Fluoride 1.098 -0.001
C2H5I Ethyl iodide 1.093 0.000
C6H4Cl2 1,4-dichlorobenzene 1.081 0.000
CH3SSH Hydrogen methyl disulfide 1.087 0.002
CH3SSH Hydrogen methyl disulfide 1.087 0.002
CH2CHCH2F Allyl Fluoride 1.080 0.003
CH3SSH Hydrogen methyl disulfide 1.089 0.003
C2H5I Ethyl iodide 1.086 0.004
C2H5I Ethyl iodide 1.093 0.004
CH2FI fluoroiodomethane 1.082 0.006
C2H3NO Nitrosoethylene 1.070 0.015
CH2ClI chloroiodomethane 1.062 0.023