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18 10 26 16 45

CCSD(T)=FULL/cc-pVDZ for rCO

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


Differences greater than 0.110 are in the 0.110 bin. Differences less than -0.010 are in the -0.010 bin.

histogram chart 25
histogram chart 20 histogram chart
histogram chart 15 histogram chart
histogram chart 10 histogram chart histogram chart
histogram chart 5 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-0.010 0.000 0.010 0.020 0.030 0.040 0.050 0.060 0.070 0.080 0.090 0.100 0.110
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference C3H6O3 1,3,5-Trioxane-0.009
Most positive difference C4H8O2 Ethyl acetate0.072

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C3H6O3 1,3,5-Trioxane 1.421 -0.009
HCO Formyl radical 1.198 -0.008
CF3COOH trifluoroacetic acid 1.353 -0.008
CH3OH Methyl alcohol 1.427 -0.008
CH3CH2O Ethoxy radical 1.388 -0.005
C2H2O4 Oxalic Acid 1.336 -0.004
CH3OC2H5 Ethane, methoxy- 1.415 -0.002
CF3OF Trifluoromethylhypofluorite 1.395 -0.002
HOCH2COOH Hydroxyacetic acid 1.406 -0.001
HOCH2COOH Hydroxyacetic acid 1.349 -0.000
C5H8O Methyl cyclopropyl ketone 1.225 -0.000
FCO Carbonyl fluoride 1.180 0.001
C5H8O Cyclopentanone 1.215 0.001
CH3CHO Acetaldehyde 1.216 0.002
C3H3NO Oxazole 1.357 0.005
C2H2O2 Ethanedial 1.212 0.005
CH2CHCHO Acrolein 1.215 0.005
BH3CO Borane carbonyl 1.135 0.005
HOCH2COOH Hydroxyacetic acid 1.210 0.006
HCOOH Formic acid 1.202 0.006
C3H3NO Oxazole 1.370 0.007
CF2O Carbonic difluoride 1.174 0.008
CH3CH2CHO Propanal 1.210 0.008
C2H2O4 Oxalic Acid 1.205 0.008
CH2ClCHO chloroacetaldehyde 1.206 0.008
HCOOH Formic acid 1.343 0.009
OCSe Carbonyl selenide 1.159 0.009
C2H4O Ethylene oxide 1.425 0.010
H2CO Formaldehyde 1.205 0.010
OCS Carbonyl sulfide 1.160 0.010
CH3OC2H5 Ethane, methoxy- 1.407 0.011
C4H8O2 Ethyl acetate 1.203 0.011
CO2 Carbon dioxide 1.162 0.012
CO+ carbon monoxide cation 1.115 0.012
ClCOClCO Oxalyl chloride 1.182 0.012
COBr2 Carbonic dibromide 1.172 0.013
CH2CO Ketene 1.162 0.014
CF3COOH trifluoroacetic acid 1.192 0.014
C4H8O2 Ethyl acetate 1.345 0.014
CO Carbon monoxide 1.128 0.016
C2H5NO3 Nitric acid, ethyl ester 1.430 0.018
H2COO Dioxymethyl radical 1.272 0.021
C3O2 Carbon suboxide 1.146 0.029
CH3OCl methyl hypochlorite 1.389 0.039
C4H8O2 Ethyl acetate 1.448 0.072