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18 10 26 16 45

QCISD(TQ)/CEP-121G* for rCC

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


Differences greater than 0.035 are in the 0.035 bin. Differences less than -0.025 are in the -0.025 bin.

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

  Species Name Difference (Å)
Most negative difference C3H5 Allyl radical-0.022
Most positive difference CH2CHCH3 Propene0.032

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C3H5 Allyl radical 1.428 -0.022
CH2CHCH3 Propene 1.353 0.002
C2H6 Ethane 1.536 0.009
C2H4 Ethylene 1.339 0.016
C2H2 Acetylene 1.203 0.021
C3H6 Cyclopropane 1.501 0.027
CH2CHCH3 Propene 1.488 0.032