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18 10 26 16 45

B97D3/aug-cc-pVQZ for rCO

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


Differences greater than 0.100 are in the 0.100 bin. Differences less than -0.020 are in the -0.020 bin.

histogram chart 18
histogram chart 16 histogram chart
histogram chart 14 histogram chart
histogram chart 12 histogram chart
histogram chart 10 histogram chart
histogram chart 8 histogram chart
histogram chart 6 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
-0.020 -0.010 0.000 0.010 0.020 0.030 0.040 0.050 0.060 0.070 0.080 0.090 0.100
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference HCO Formyl radical-0.018
Most positive difference C4H8O2 Ethyl acetate0.067

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
HCO Formyl radical 1.198 -0.018
CH3CHO Acetaldehyde 1.216 -0.007
C2H4O4 Formic acid dimer 1.320 -0.006
C2H2O2 Ethanedial 1.212 -0.005
H2CO Formaldehyde 1.205 -0.001
C3H2O3 vinylene carbonate 1.191 -0.001
CH3CH2CHO Propanal 1.210 -0.001
H2COO Dioxymethyl radical 1.272 -0.001
CH2CHCHO Acrolein 1.215 -0.000
HCOOH Formic acid 1.202 0.001
CH3COCH3 Acetone 1.214 0.001
C3H2O3 vinylene carbonate 1.385 0.001
CF2O Carbonic difluoride 1.174 0.003
OCSe Carbonyl selenide 1.159 0.003
BH3CO Borane carbonyl 1.135 0.003
OCS Carbonyl sulfide 1.160 0.004
CH3CH2OH Ethanol 1.431 0.004
CO Carbon monoxide 1.128 0.005
CH2CO Ketene 1.162 0.005
CO2 Carbon dioxide 1.162 0.005
CO+ carbon monoxide cation 1.115 0.005
CH3OCH3 Dimethyl ether 1.411 0.005
C4H8O2 Ethyl acetate 1.203 0.007
C4H4O Furan 1.362 0.008
C2H4O4 Formic acid dimer 1.217 0.008
HCOOH Formic acid 1.343 0.011
C4H8O2 Ethyl acetate 1.345 0.013
C3H2O3 vinylene carbonate 1.364 0.018
C3O2 Carbon suboxide 1.146 0.022
C4H8O2 Ethyl acetate 1.448 0.067