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18 10 26 16 45

QCISD(T)=FULL/6-31G* for rHC

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


Differences greater than 0.030 are in the 0.030 bin. Differences less than -0.030 are in the -0.030 bin.

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

  Species Name Difference (Å)
Most negative difference CH2BrCl Methane, bromochloro--0.026
Most positive difference CH2CHCH2F Allyl Fluoride0.008

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH2BrCl Methane, bromochloro- 1.115 -0.026
CH2CHCH2F Allyl Fluoride 1.105 -0.017
C5H8 Bicyclo[1.1.1]pentane 1.107 -0.010
C5H8 Bicyclo[1.1.1]pentane 1.107 -0.008
H2CSe Selenoformaldehyde 1.090 0.001
CH2ClCCCl 1,3-dichloropropyne 1.093 0.002
CH2CHCH2F Allyl Fluoride 1.098 0.003
CH2CHCH2F Allyl Fluoride 1.090 0.003
CHSNH2 thioformamide 1.090 0.006
CH3SSH Hydrogen methyl disulfide 1.087 0.007
C2H2N2O Furazan 1.076 0.007
CH3SSH Hydrogen methyl disulfide 1.087 0.008
C6H4Cl2 1,4-dichlorobenzene 1.081 0.008
CH3SSH Hydrogen methyl disulfide 1.089 0.008
CH2CHCH2F Allyl Fluoride 1.080 0.008