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18 10 26 16 45

CCSD(T)/aug-cc-pVTZ 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 4
histogram chart 2 histogram chart histogram chart
histogram chart 0 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 C6H6 Trimethylenecycopropane0.011

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH2BrCl Methane, bromochloro- 1.115 -0.031
CH2CHCH2F Allyl Fluoride 1.105 -0.022
C5H8 Bicyclo[1.1.1]pentane 1.107 -0.017
C5H8 Bicyclo[1.1.1]pentane 1.107 -0.014
H2CSe Selenoformaldehyde 1.090 -0.005
CH2ClCCCl 1,3-dichloropropyne 1.093 -0.005
CH2CHCH2F Allyl Fluoride 1.098 -0.003
CH2CHCH2F Allyl Fluoride 1.090 -0.003
CHSNH2 thioformamide 1.090 -0.000
CH3SSH Hydrogen methyl disulfide 1.087 0.002
CH2CHCH2F Allyl Fluoride 1.080 0.003
CH3SSH Hydrogen methyl disulfide 1.087 0.003
CH3SSH Hydrogen methyl disulfide 1.089 0.004
C6H6 Trimethylenecycopropane 1.072 0.011