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18 10 26 16 45

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

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


Differences greater than 0.040 are in the 0.040 bin. Differences less than -0.020 are in the -0.020 bin.

histogram chart 10
histogram chart 8
histogram chart 6 histogram chart
histogram chart 4 histogram chart histogram chart
histogram chart 2 histogram chart histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart
-0.020 -0.015 -0.010 -0.005 0.000 0.005 0.010 0.015 0.020 0.025 0.030 0.035 0.040
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference HCO Formyl radical-0.017
Most positive difference C3O2 Carbon suboxide0.019

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
HCO Formyl radical 1.198 -0.017
CH3CHO Acetaldehyde 1.216 -0.005
BH3CO Borane carbonyl 1.135 -0.003
C2H2O2 Ethanedial 1.212 -0.003
CH2CHCHO Acrolein 1.215 -0.001
H2COO Dioxymethyl radical 1.272 -0.001
HCOOH Formic acid 1.202 -0.000
OCSe Carbonyl selenide 1.159 -0.000
CF2O Carbonic difluoride 1.174 0.000
CH3CH2CHO Propanal 1.210 0.001
OCS Carbonyl sulfide 1.160 0.001
HCOOH Formic acid 1.343 0.002
CO2 Carbon dioxide 1.162 0.003
CH2CO Ketene 1.162 0.003
H2CO Formaldehyde 1.205 0.003
CO+ carbon monoxide cation 1.115 0.006
CO Carbon monoxide 1.128 0.006
C2H4O Ethylene oxide 1.425 0.006
C3O2 Carbon suboxide 1.146 0.019