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18 10 26 16 45

wB97X-D/STO-3G for rHC

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


Differences greater than 0.050 are in the 0.050 bin. Differences less than -0.010 are in the -0.010 bin.

histogram chart 10
histogram chart 8
histogram chart 6 histogram chart
histogram chart 4 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 histogram chart
-0.010 -0.005 0.000 0.005 0.010 0.015 0.020 0.025 0.030 0.035 0.040 0.045 0.050
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CH2CHCH2F Allyl Fluoride-0.010
Most positive difference CH2ClI chloroiodomethane0.041

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH2CHCH2F Allyl Fluoride 1.105 -0.010
CH2BrCl Methane, bromochloro- 1.115 -0.010
C5H8 Bicyclo[1.1.1]pentane 1.107 -0.007
C5H8 Bicyclo[1.1.1]pentane 1.107 -0.006
CH3CSNH2 Ethanethioamide 1.102 -0.005
C2H5I Ethyl iodide 1.093 0.006
C2H5I Ethyl iodide 1.093 0.007
CH2CHCH2F Allyl Fluoride 1.090 0.008
CH3SSH Hydrogen methyl disulfide 1.089 0.010
H2CSe Selenoformaldehyde 1.090 0.013
CH3SSH Hydrogen methyl disulfide 1.087 0.013
CH3SSH Hydrogen methyl disulfide 1.087 0.014
CH2CHCH2F Allyl Fluoride 1.080 0.014
CH2ClCCCl 1,3-dichloropropyne 1.093 0.014
C2H5I Ethyl iodide 1.086 0.015
C6H4Cl2 1,4-dichlorobenzene 1.081 0.015
C2H2N2O Furazan 1.076 0.018
CHSNH2 thioformamide 1.090 0.020
CH2CHCH2F Allyl Fluoride 1.098 0.020
C2H3NO Nitrosoethylene 1.070 0.027
CH2FI fluoroiodomethane 1.082 0.032
CH2ClI chloroiodomethane 1.062 0.041