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18 10 26 16 45

B97D3/6-31G 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 14
histogram chart 12 histogram chart
histogram chart 10 histogram chart
histogram chart 8 histogram chart 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
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 C2H4O4 Formic acid dimer-0.005
Most positive difference C2H4O Ethylene oxide0.075

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C2H4O4 Formic acid dimer 1.320 -0.005
HCO Formyl radical 1.198 0.018
C3H2O3 vinylene carbonate 1.191 0.026
CH3CHO Acetaldehyde 1.216 0.028
H2COO Dioxymethyl radical 1.272 0.029
ClCOClCO Oxalyl chloride 1.182 0.031
CF2O Carbonic difluoride 1.174 0.031
C2H2O2 Ethanedial 1.212 0.032
HCOOH Formic acid 1.202 0.033
OCS Carbonyl sulfide 1.160 0.033
H2CO Formaldehyde 1.205 0.034
CH3CH2CHO Propanal 1.210 0.034
OCSe Carbonyl selenide 1.159 0.035
CO2 Carbon dioxide 1.162 0.035
CH2CHCHO Acrolein 1.215 0.035
CH3COCH3 Acetone 1.214 0.035
BH3CO Borane carbonyl 1.135 0.036
CO+ carbon monoxide cation 1.115 0.038
C3H6O3 1,3,5-Trioxane 1.421 0.038
CH3CH2OH Ethanol 1.431 0.038
CO Carbon monoxide 1.128 0.039
C3H2O3 vinylene carbonate 1.385 0.039
CH2CO Ketene 1.162 0.039
C4H8O2 Ethyl acetate 1.203 0.040
HCOOH Formic acid 1.343 0.042
CH3OCH3 Dimethyl ether 1.411 0.045
C4H4O Furan 1.362 0.045
C4H8O2 Ethyl acetate 1.345 0.046
C3O2 Carbon suboxide 1.146 0.055
C2H4O4 Formic acid dimer 1.217 0.057
C3H2O3 vinylene carbonate 1.364 0.062
C4H8O2 Ethyl acetate 1.448 0.073
C2H4O Ethylene oxide 1.425 0.075