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18 10 26 16 45

QCISD/CEP-121G for rCC

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 0 histogram chart histogram chart 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 C3H5 Allyl radical-0.003
Most positive difference C3H6 Cyclopropane0.056

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C3H5 Allyl radical 1.428 -0.003
CH2CHCH3 Propene 1.353 0.019
C2H6 Ethane 1.536 0.031
C2H4 Ethylene 1.339 0.034
C2H2 Acetylene 1.203 0.036
CH2CHCH3 Propene 1.488 0.052
C3H6 Cyclopropane 1.501 0.056