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18 10 26 16 45

mPW1PW91/daug-cc-pVDZ 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 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
-0.030 -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-0.022
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 -0.022
CH3CH2OH Ethanol 1.431 -0.009
CH3CHO Acetaldehyde 1.216 -0.008
C3H2O3 vinylene carbonate 1.385 -0.008
C2H2O2 Ethanedial 1.212 -0.008
CH3OCH3 Dimethyl ether 1.411 -0.005
C4H4O Furan 1.362 -0.005
CH2CHCHO Acrolein 1.215 -0.004
CH3CH2CHO Propanal 1.210 -0.003
H2CO Formaldehyde 1.205 -0.003
HCOOH Formic acid 1.343 -0.002
CO+ carbon monoxide cation 1.115 -0.002
OCSe Carbonyl selenide 1.159 -0.002
CH3COCH3 Acetone 1.214 -0.001
HCOOH Formic acid 1.202 -0.001
C3H2O3 vinylene carbonate 1.191 -0.001
OCS Carbonyl sulfide 1.160 -0.001
BH3CO Borane carbonyl 1.135 -0.001
CF2O Carbonic difluoride 1.174 0.000
C2H4O Ethylene oxide 1.425 0.000
C4H8O2 Ethyl acetate 1.345 0.000
CO2 Carbon dioxide 1.162 0.001
C3H2O3 vinylene carbonate 1.364 0.001
CH2CO Ketene 1.162 0.001
CO Carbon monoxide 1.128 0.003
C4H8O2 Ethyl acetate 1.203 0.005
C3O2 Carbon suboxide 1.146 0.016
C4H8O2 Ethyl acetate 1.448 0.061