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18 10 26 16 45

B3PW91/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
histogram chart 6 histogram chart
histogram chart 4 histogram chart histogram chart
histogram chart 2 histogram chart histogram chart 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 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 CH2BrCl Methane, bromochloro--0.009
Most positive difference CH2ClI chloroiodomethane0.042

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH2BrCl Methane, bromochloro- 1.115 -0.009
CH2CHCH2F Allyl Fluoride 1.105 -0.009
C5H8 Bicyclo[1.1.1]pentane 1.107 -0.006
C5H8 Bicyclo[1.1.1]pentane 1.107 -0.005
CH3CSNH2 Ethanethioamide 1.102 -0.004
C6H4Cl2 1,3-dichlorobenzene 1.091 0.006
C2H5I Ethyl iodide 1.093 0.006
C7H8 Norbornadiene 1.095 0.007
C6H4Cl2 1,3-dichlorobenzene 1.091 0.007
C2H5I Ethyl iodide 1.093 0.008
CH2CHCH2F Allyl Fluoride 1.090 0.009
CH3SSH Hydrogen methyl disulfide 1.089 0.011
C7H8 Norbornadiene 1.090 0.011
C6H4Cl2 1,3-dichlorobenzene 1.085 0.012
CH3SSH Hydrogen methyl disulfide 1.087 0.014
CH2ClCHO chloroacetaldehyde 1.093 0.014
C7H8 Norbornadiene 1.081 0.014
H2CSe Selenoformaldehyde 1.090 0.014
CH3SSH Hydrogen methyl disulfide 1.087 0.014
CH2CHCH2F Allyl Fluoride 1.080 0.015
C2H5I Ethyl iodide 1.086 0.015
CH2ClCCCl 1,3-dichloropropyne 1.093 0.015
C6H4Cl2 1,4-dichlorobenzene 1.081 0.016
C2H2N2O Furazan 1.076 0.020
CHSNH2 thioformamide 1.090 0.022
CH2CHCH2F Allyl Fluoride 1.098 0.022
C6H6 Trimethylenecycopropane 1.072 0.025
C2H3NO Nitrosoethylene 1.070 0.028
CH2FI fluoroiodomethane 1.082 0.033
CH2ClI chloroiodomethane 1.062 0.042