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18 10 26 16 45

B2PLYP=FULL/6-31G* 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 25
histogram chart 20 histogram chart
histogram chart 15 histogram chart 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
-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 C2H2O4 Oxalic Acid-0.011
Most positive difference C4H8O2 Ethyl acetate0.066

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C2H2O4 Oxalic Acid 1.336 -0.011
CF3COOH trifluoroacetic acid 1.353 -0.011
HCO Formyl radical 1.198 -0.010
C3H6O3 1,3,5-Trioxane 1.421 -0.010
CH3CH2OH Ethanol 1.431 -0.006
CH3OC2H5 Ethane, methoxy- 1.415 -0.004
CF3OF Trifluoromethylhypofluorite 1.395 -0.002
C3H2O3 vinylene carbonate 1.385 -0.002
C3H6O 2-Propen-1-ol 1.428 -0.001
CH3CHO Acetaldehyde 1.216 -0.000
C5H8O Methyl cyclopropyl ketone 1.225 -0.000
CH3OCH3 Dimethyl ether 1.411 -0.000
C2H4O4 Formic acid dimer 1.320 -0.000
C5H8O Cyclopentanone 1.215 -0.000
FCO Carbonyl fluoride 1.180 0.001
C2H4O4 Formic acid dimer 1.217 0.001
C3H3NO Oxazole 1.357 0.001
C3H3NO Oxazole 1.370 0.001
C2H2O2 Ethanedial 1.212 0.002
C2H2O4 Oxalic Acid 1.205 0.003
CH2CHCHO Acrolein 1.215 0.004
CO+ carbon monoxide cation 1.115 0.004
C3H2O3 vinylene carbonate 1.191 0.005
HCOOH Formic acid 1.343 0.005
H2COO Dioxymethyl radical 1.272 0.005
HCONHCH3 N-methylformamide 1.219 0.006
CH3COCH3 Acetone 1.214 0.006
HCOOH Formic acid 1.202 0.006
CH3CH2CHO Propanal 1.210 0.006
H2CO Formaldehyde 1.205 0.007
CO Carbon monoxide 1.128 0.007
C2H4O Ethylene oxide 1.425 0.007
BH3CO Borane carbonyl 1.135 0.008
CF2O Carbonic difluoride 1.174 0.008
C4H8O2 Ethyl acetate 1.345 0.009
CH3OC2H5 Ethane, methoxy- 1.407 0.009
OCSe Carbonyl selenide 1.159 0.010
C3H4O Cyclopropanone 1.191 0.010
ClCOClCO Oxalyl chloride 1.182 0.011
OCS Carbonyl sulfide 1.160 0.011
C3H2O3 vinylene carbonate 1.364 0.011
CO2 Carbon dioxide 1.162 0.011
C4H8O2 Ethyl acetate 1.203 0.011
CH2CO Ketene 1.162 0.013
CF3COOH trifluoroacetic acid 1.192 0.014
C2H5NO3 Nitric acid, ethyl ester 1.430 0.020
C3O2 Carbon suboxide 1.146 0.030
C4H8O2 Ethyl acetate 1.448 0.066