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18 10 26 16 45

MP3/Def2TZVPP for rCO

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


Differences greater than 0.030 are in the 0.030 bin. Differences less than -0.030 are in the -0.030 bin.

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

  Species Name Difference (Å)
Most negative difference CO+ carbon monoxide cation-0.027
Most positive difference C3O2 Carbon suboxide0.003

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CO+ carbon monoxide cation 1.115 -0.027
C3H6O3 1,3,5-Trioxane 1.421 -0.020
OCSe Carbonyl selenide 1.159 -0.017
CH3CHO Acetaldehyde 1.216 -0.016
OCS Carbonyl sulfide 1.160 -0.014
C3H2O3 vinylene carbonate 1.191 -0.012
CH3CH2CHO Propanal 1.210 -0.010
CH2CO Ketene 1.162 -0.009
H2CO Formaldehyde 1.205 -0.007
C3H2O3 vinylene carbonate 1.364 -0.007
C3H2O3 vinylene carbonate 1.385 -0.007
C2H4O Ethylene oxide 1.425 -0.006
C3O2 Carbon suboxide 1.146 0.003