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18 10 26 16 45

QCISD(TQ)/CEP-31G for rCC

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


Differences greater than 0.110 are in the 0.110 bin. Differences less than -0.010 are in the -0.010 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
-0.010 0.000 0.010 0.020 0.030 0.040 0.050 0.060 0.070 0.080 0.090 0.100 0.110
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference C3H5 Allyl radical0.015
Most positive difference C3H6 Cyclopropane0.072

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C3H5 Allyl radical 1.428 0.015
C2H6 Ethane 1.536 0.043
CH2CHCH3 Propene 1.353 0.045
C2H4 Ethylene 1.339 0.062
CH2CHCH3 Propene 1.488 0.063
C2H2 Acetylene 1.203 0.072
C3H6 Cyclopropane 1.501 0.072