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18 10 26 16 45

MP4/3-21G* for rCC

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


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

  Species Name Difference (Å)
Most negative difference C3H5 Allyl radical-0.038
Most positive difference CH2CHCH3 Propene0.040

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C3H5 Allyl radical 1.428 -0.038
CH3CHNOH Acetaldoxime 1.550 -0.031
CH2CHCH3 Propene 1.353 -0.007
CH3CHCHCH3 2-Butene, (E)- 1.347 -0.000
CH3CHCHCH3 2-Butene, (Z)- 1.346 0.004
C2H4 Ethylene 1.339 0.007
C2H2 Acetylene 1.203 0.019
CH3CHCHCH3 2-Butene, (E)- 1.508 0.019
C2H6 Ethane 1.536 0.022
CH3CHCHCH3 2-Butene, (Z)- 1.506 0.023
CH3CH2OH Ethanol 1.512 0.029
C3H6 Cyclopropane 1.501 0.038
CH2CHCH3 Propene 1.488 0.040