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18 10 26 16 45

CCSD(T)=FULL/6-311+G(3df,2p) for rCO

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
histogram chart 6 histogram chart histogram chart
histogram chart 4 histogram chart histogram chart
histogram chart 2 histogram chart histogram chart
histogram chart 0 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 HCO Formyl radical-0.021
Most positive difference C3O2 Carbon suboxide0.015

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
HCO Formyl radical 1.198 -0.021
C3H6O3 1,3,5-Trioxane 1.421 -0.017
CH3CHO Acetaldehyde 1.216 -0.007
BH3CO Borane carbonyl 1.135 -0.006
C2H2O2 Ethanedial 1.212 -0.005
CH2CHCHO Acrolein 1.215 -0.004
OCSe Carbonyl selenide 1.159 -0.003
HCOOH Formic acid 1.202 -0.003
H2COO Dioxymethyl radical 1.272 -0.003
CF2O Carbonic difluoride 1.174 -0.002
HCOOH Formic acid 1.343 -0.002
OCS Carbonyl sulfide 1.160 -0.002
CH3CH2CHO Propanal 1.210 -0.001
CO+ carbon monoxide cation 1.115 -0.001
CO2 Carbon dioxide 1.162 -0.001
CH2CO Ketene 1.162 0.000
H2CO Formaldehyde 1.205 0.001
C2H4O Ethylene oxide 1.425 0.001
CO Carbon monoxide 1.128 0.003
C3O2 Carbon suboxide 1.146 0.015