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18 10 26 16 45

CCSD(T)/CEP-31G* for rCH

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


Differences greater than 0.055 are in the 0.055 bin. Differences less than -0.005 are in the -0.005 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart
-0.005 0.000 0.005 0.010 0.015 0.020 0.025 0.030 0.035 0.040 0.045 0.050 0.055
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference H2CO Formaldehyde0.008
Most positive difference C3H5 Allyl radical0.033

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
H2CO Formaldehyde 1.111 0.008
C2H4 Ethylene 1.086 0.015
C2H2 Acetylene 1.063 0.017
C3H6 Cyclopropane 1.083 0.017
C2H6 Ethane 1.091 0.020
CH4 Methane 1.087 0.022
C3H5 Allyl radical 1.069 0.033