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18 10 26 16 45

B3LYP/6-311G* for rCO

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


Differences greater than 0.070 are in the 0.070 bin. Differences less than -0.050 are in the -0.050 bin.

histogram chart 60
histogram chart 50 histogram chart
histogram chart 40 histogram chart
histogram chart 30 histogram chart histogram chart
histogram chart 20 histogram chart histogram chart
histogram chart 10 histogram chart histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-0.050 -0.040 -0.030 -0.020 -0.010 0.000 0.010 0.020 0.030 0.040 0.050 0.060 0.070
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference C5H8O 2H-Pyran, 3,4-dihydro--0.041
Most positive difference C4H8O2 Ethyl acetate0.066

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C5H8O 2H-Pyran, 3,4-dihydro- 1.405 -0.041
CH3O Methoxy radical 1.405 -0.041
C6H5OCH3 Anisole 1.399 -0.034
C5H12O Butane, 1-methoxy- 1.448 -0.032
HCO Formyl radical 1.198 -0.024
CH3CH2O Ethoxy radical 1.388 -0.023
CH2CHOCHCH2 Vinyl ether 1.389 -0.022
C6H10O cyclohexanone 1.229 -0.019
HOCO+ Hydrocarboxyl cation 1.140 -0.017
CF3COOH trifluoroacetic acid 1.353 -0.016
C6H5OCH3 Anisole 1.433 -0.015
H2COO Dioxymethyl radical 1.272 -0.013
FCO Carbonyl fluoride 1.180 -0.013
CH2CHOH ethenol 1.372 -0.012
C4H8O2 1,3-Dioxane 1.439 -0.012
CH3CHO Acetaldehyde 1.216 -0.012
C2H2O4 Oxalic Acid 1.336 -0.011
C3H8O2 Methane, dimethoxy- 1.432 -0.011
C3H6O3 1,3,5-Trioxane 1.421 -0.011
C5H8O Cyclopentanone 1.215 -0.011
C3H7NO dimethylformamide 1.224 -0.011
C3H5ClO Oxirane, (chloromethyl)- 1.442 -0.011
C5H8O Methyl cyclopropyl ketone 1.225 -0.011
C2H2O2 Ethanedial 1.212 -0.010
C4H6O Furan, 2,5-dihydro- 1.440 -0.010
CH3COCl Acetyl Chloride 1.187 -0.009
CHOCHCHCH3 2-Butenal 1.219 -0.009
CH3COOH Acetic acid 1.212 -0.009
CH3OH Methyl alcohol 1.427 -0.008
NH2CONH2 Urea 1.221 -0.007
CH3CH(NH2)COOH Alanine 1.347 -0.007
C2H4O4 Formic acid dimer 1.320 -0.007
CH2CHCHO Acrolein 1.215 -0.007
C5H10O 2-Butanone, 3-methyl- 1.217 -0.006
Fe(CO)5 Iron pentacarbonyl 1.145 -0.006
C4H6O Cyclobutanone 1.202 -0.006
CH3OC2H5 Ethane, methoxy- 1.415 -0.006
C3H2O3 vinylene carbonate 1.191 -0.006
CH2ClCHO chloroacetaldehyde 1.206 -0.006
CH3CH2CHO Propanal 1.210 -0.006
HOCH2COOH Hydroxyacetic acid 1.349 -0.006
C5H12O Butane, 1-methoxy- 1.415 -0.005
H2CO Formaldehyde 1.205 -0.005
CH3CH2OH Ethanol 1.431 -0.005
CH3COCH3 Acetone 1.214 -0.005
CCl2O Phosgene 1.177 -0.005
OCSe Carbonyl selenide 1.159 -0.005
C4H6O2 2,3-Butanedione 1.214 -0.005
CO+ carbon monoxide cation 1.115 -0.005
BH3CO Borane carbonyl 1.135 -0.005
HCOOH Formic acid 1.202 -0.005
CH3COOH Acetic acid 1.361 -0.005
CH3CONH2 Acetamide 1.220 -0.004
HFCO formyl fluoride 1.181 -0.004
ClCOClCO Oxalyl chloride 1.182 -0.004
H2NCH2COOH Glycine 1.357 -0.004
OCS Carbonyl sulfide 1.160 -0.004
CF2O Carbonic difluoride 1.174 -0.003
COBr2 Carbonic dibromide 1.172 -0.003
HOCH2COOH Hydroxyacetic acid 1.210 -0.003
C3H2O3 vinylene carbonate 1.385 -0.003
CF3OF Trifluoromethylhypofluorite 1.395 -0.003
HOCH2COOH Hydroxyacetic acid 1.406 -0.003
H2NCH2COOH Glycine 1.207 -0.003
CHOCH(CH3)CH3 Propanal, 2-methyl- 1.206 -0.002
C2H2O4 Oxalic Acid 1.205 -0.002
HCONHCH3 N-methylformamide 1.219 -0.002
C4H2O3 Maleic Anhydride 1.192 -0.002
C3H6O Propylene oxide 1.436 -0.002
CO2 Carbon dioxide 1.162 -0.002
C3H3NO Oxazole 1.357 -0.002
C5H4O2 4-Cyclopentene-1,3-dione 1.208 -0.001
CH3OCH3 Dimethyl ether 1.411 -0.001
CO Carbon monoxide 1.128 -0.001
CH2O2 Dioxirane 1.388 -0.001
C4H5NO 3-Methylisoxazole 1.342 -0.001
CH2CO Ketene 1.162 -0.000
CH3OCHO methyl formate 1.200 -0.000
C3H3NO Oxazole 1.370 -0.000
CH3NO3 Methyl nitrate 1.437 -0.000
C3H6O 2-Propen-1-ol 1.428 -0.000
C2H4O4 Formic acid dimer 1.217 -0.000
C4H4O Furan 1.362 0.000
CH3COF Acetyl fluoride 1.181 0.000
C3H8O2 Propylene glycol 1.420 0.001
C4H10O2 Ethane, 1,2-dimethoxy- 1.410 0.001
CH3ONO Methyl nitrite 1.437 0.001
HNCO Isocyanic acid 1.164 0.002
C4H8O2 Ethyl acetate 1.203 0.002
HCOOH Formic acid 1.343 0.002
C5H10O 2H-Pyran, tetrahydro- 1.420 0.002
CF3COOH trifluoroacetic acid 1.192 0.003
C6H5OH phenol 1.364 0.003
CH3OCHO methyl formate 1.437 0.003
C2H4O Ethylene oxide 1.425 0.003
C2H6O2 1,2-Ethanediol 1.420 0.003
C4H8O2 1,3-Dioxolane, 2-methyl- 1.422 0.004
C3H4O Cyclopropanone 1.191 0.004
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1.416 0.005
C4H10O Ethoxy ethane 1.411 0.005
C4H5NO Isoxazole, 5-methyl- 1.342 0.006
CH3OCHO methyl formate 1.334 0.006
C4H2O3 Maleic Anhydride 1.386 0.007
C4H8O2 Ethyl acetate 1.345 0.007
CH3OC2H5 Ethane, methoxy- 1.407 0.009
C3H2O3 vinylene carbonate 1.364 0.009
HOCO+ Hydrocarboxyl cation 1.209 0.009
CH3CH(NH2)COOH Alanine 1.192 0.009
C4H10O Propane, 2-methoxy- 1.422 0.011
C4H8O2 1,3-Dioxane 1.393 0.013
C3O2 Carbon suboxide 1.146 0.015
C5H8O 2H-Pyran, 3,4-dihydro- 1.420 0.015
CH3CH(CH3)ONO Isopropyl nitrite 1.432 0.018
C2H5NO3 Nitric acid, ethyl ester 1.430 0.020
C3H8O2 Methane, dimethoxy- 1.382 0.021
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1.353 0.023
C3H8O2 1,3-Propanediol 1.410 0.026
CH3OCl methyl hypochlorite 1.389 0.034
C4H8O2 Ethyl acetate 1.448 0.066