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18 10 26 16 45

MP4/6-311G** 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 20
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 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 CO+ carbon monoxide cation-0.014
Most positive difference C4H8O2 Ethyl acetate0.072

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CO+ carbon monoxide cation 1.115 -0.014
C3H6O3 1,3,5-Trioxane 1.421 -0.009
CF3COOH trifluoroacetic acid 1.353 -0.008
CH3OH Methyl alcohol 1.427 -0.005
C2H2O4 Oxalic Acid 1.336 -0.003
FCO Carbonyl fluoride 1.180 -0.003
CH3CH2O Ethoxy radical 1.388 -0.002
NH2CONH2 Urea 1.221 -0.002
CH3OC2H5 Ethane, methoxy- 1.415 -0.001
CF3OF Trifluoromethylhypofluorite 1.395 -0.001
C3H7NO dimethylformamide 1.224 0.000
C3H6O 2-Propen-1-ol 1.428 0.000
C5H8O Methyl cyclopropyl ketone 1.225 0.001
HOCH2COOH Hydroxyacetic acid 1.349 0.001
CH3CHO Acetaldehyde 1.216 0.001
C5H8O Cyclopentanone 1.215 0.002
HOCH2COOH Hydroxyacetic acid 1.406 0.002
HOCO+ Hydrocarboxyl cation 1.140 0.003
C3H3NO Oxazole 1.370 0.005
CH2CHCHO Acrolein 1.215 0.006
HCOOH Formic acid 1.202 0.006
HOCH2COOH Hydroxyacetic acid 1.210 0.006
C3H3NO Oxazole 1.357 0.006
CH3CH2CHO Propanal 1.210 0.008
CH2ClCHO chloroacetaldehyde 1.206 0.008
C2H2O4 Oxalic Acid 1.205 0.009
H2CO Formaldehyde 1.205 0.010
BH3CO Borane carbonyl 1.135 0.010
HCOOH Formic acid 1.343 0.010
CH3OC2H5 Ethane, methoxy- 1.407 0.011
C2H4O Ethylene oxide 1.425 0.011
C4H8O2 Ethyl acetate 1.203 0.011
ClCOClCO Oxalyl chloride 1.182 0.014
C2H5NO3 Nitric acid, ethyl ester 1.430 0.014
CO2 Carbon dioxide 1.162 0.014
CH2CO Ketene 1.162 0.015
CF3COOH trifluoroacetic acid 1.192 0.015
C4H8O2 Ethyl acetate 1.345 0.015
COBr2 Carbonic dibromide 1.172 0.015
OCS Carbonyl sulfide 1.160 0.019
CO Carbon monoxide 1.128 0.019
OCSe Carbonyl selenide 1.159 0.019
HOCO+ Hydrocarboxyl cation 1.209 0.025
C3O2 Carbon suboxide 1.146 0.037
CH3OCl methyl hypochlorite 1.389 0.039
H2COO Dioxymethyl radical 1.272 0.047
C4H8O2 Ethyl acetate 1.448 0.072