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18 10 26 16 45

B2PLYP=FULL/daug-cc-pVTZ for rCO

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


Differences greater than 0.090 are in the 0.090 bin. Differences less than -0.030 are in the -0.030 bin.

histogram chart 20
histogram chart 15 histogram chart
histogram chart 10 histogram chart
histogram chart 5 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-0.030 -0.020 -0.010 0.000 0.010 0.020 0.030 0.040 0.050 0.060 0.070 0.080 0.090
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference HCO Formyl radical-0.021
Most positive difference C4H8O2 Ethyl acetate0.061

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
HCO Formyl radical 1.198 -0.021
CH3CHO Acetaldehyde 1.216 -0.008
C2H2O2 Ethanedial 1.212 -0.006
C3H2O3 vinylene carbonate 1.385 -0.005
CH3CH2OH Ethanol 1.431 -0.004
BH3CO Borane carbonyl 1.135 -0.004
C3H2O3 vinylene carbonate 1.191 -0.003
CH2CHCHO Acrolein 1.215 -0.003
HCOOH Formic acid 1.202 -0.002
CH3CH2CHO Propanal 1.210 -0.002
CF2O Carbonic difluoride 1.174 -0.001
CH3COCH3 Acetone 1.214 -0.001
CH3OCH3 Dimethyl ether 1.411 -0.001
OCSe Carbonyl selenide 1.159 -0.001
H2CO Formaldehyde 1.205 -0.001
OCS Carbonyl sulfide 1.160 -0.000
CO+ carbon monoxide cation 1.115 0.000
CH2CO Ketene 1.162 0.000
HCOOH Formic acid 1.343 0.001
CO2 Carbon dioxide 1.162 0.001
CO Carbon monoxide 1.128 0.002
C4H8O2 Ethyl acetate 1.345 0.004
C4H8O2 Ethyl acetate 1.203 0.005
C3H2O3 vinylene carbonate 1.364 0.005
C2H4O Ethylene oxide 1.425 0.006
C3O2 Carbon suboxide 1.146 0.018
C4H8O2 Ethyl acetate 1.448 0.061