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18 10 26 16 45

MP2/CEP-121G 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 40
histogram chart 35 histogram chart
histogram chart 30 histogram chart
histogram chart 25 histogram chart histogram chart
histogram chart 20 histogram chart histogram chart
histogram chart 15 histogram chart histogram chart histogram chart
histogram chart 10 histogram chart histogram chart histogram chart histogram chart
histogram chart 5 histogram chart 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 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 HCO Formyl radical0.001
Most positive difference C2H4O Ethylene oxide0.114

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
HCO Formyl radical 1.198 0.001
CO+ carbon monoxide cation 1.115 0.004
FCO Carbonyl fluoride 1.180 0.004
C5H8O 2H-Pyran, 3,4-dihydro- 1.405 0.023
H2COO Dioxymethyl radical 1.272 0.032
C6H5OCH3 Anisole 1.399 0.032
C2H4O4 Formic acid dimer 1.217 0.036
C5H12O Butane, 1-methoxy- 1.448 0.037
C2H4O4 Formic acid dimer 1.320 0.040
CF3COOH trifluoroacetic acid 1.353 0.041
HOCO+ Hydrocarboxyl cation 1.140 0.045
CF2O Carbonic difluoride 1.174 0.045
C3H2O3 vinylene carbonate 1.191 0.046
HFCO formyl fluoride 1.181 0.048
BH3CO Borane carbonyl 1.135 0.049
CH3COOH Acetic acid 1.212 0.050
C3H3NO Oxazole 1.357 0.050
CH3COCl Acetyl Chloride 1.187 0.051
C6H5OCH3 Anisole 1.433 0.051
C3H3NO Oxazole 1.370 0.051
CH3COF Acetyl fluoride 1.181 0.051
C6H10O cyclohexanone 1.229 0.052
C2H2O4 Oxalic Acid 1.336 0.053
HOCH2COOH Hydroxyacetic acid 1.210 0.053
NH2CONH2 Urea 1.221 0.054
HCOOH Formic acid 1.202 0.054
H2NCH2COOH Glycine 1.207 0.055
CH2CHOH ethenol 1.372 0.055
CCl2O Phosgene 1.177 0.055
C3H7NO dimethylformamide 1.224 0.056
C4H2O3 Maleic Anhydride 1.192 0.056
C2H2O4 Oxalic Acid 1.205 0.056
CH3CH(NH2)COOH Alanine 1.347 0.057
C3H8O2 Methane, dimethoxy- 1.432 0.057
CH2CO Ketene 1.162 0.058
OCS Carbonyl sulfide 1.160 0.058
C3H6O3 1,3,5-Trioxane 1.421 0.058
CO2 Carbon dioxide 1.162 0.058
C5H8O Methyl cyclopropyl ketone 1.225 0.058
C5H8O Cyclopentanone 1.215 0.058
CH3CONH2 Acetamide 1.220 0.059
HOCO+ Hydrocarboxyl cation 1.209 0.059
CH3CHO Acetaldehyde 1.216 0.059
HCONHCH3 N-methylformamide 1.219 0.059
C4H6O Cyclobutanone 1.202 0.060
CH3OH Methyl alcohol 1.427 0.060
ClCOClCO Oxalyl chloride 1.182 0.060
CHOCHCHCH3 2-Butenal 1.219 0.060
OCSe Carbonyl selenide 1.159 0.060
C3H2O3 vinylene carbonate 1.385 0.061
CH3OCHO methyl formate 1.200 0.061
HOCH2COOH Hydroxyacetic acid 1.349 0.061
COBr2 Carbonic dibromide 1.172 0.061
C4H8O2 1,3-Dioxane 1.439 0.062
CF3COOH trifluoroacetic acid 1.192 0.062
CO Carbon monoxide 1.128 0.062
CHONH2 formamide 1.210 0.063
CH2CHCHO Acrolein 1.215 0.063
C4H8O2 Ethyl acetate 1.203 0.063
C2H2O2 Ethanedial 1.212 0.064
HNCO Isocyanic acid 1.164 0.064
CH3COOH Acetic acid 1.361 0.064
CH3OC2H5 Ethane, methoxy- 1.415 0.064
CH3CH2OH Ethanol 1.431 0.064
CH3CH2CHO Propanal 1.210 0.064
C5H12O Butane, 1-methoxy- 1.415 0.065
CF3OF Trifluoromethylhypofluorite 1.395 0.065
C5H10O 2-Butanone, 3-methyl- 1.217 0.065
CH3COCH3 Acetone 1.214 0.066
CH3NO3 Methyl nitrate 1.437 0.066
H2NCH2COOH Glycine 1.357 0.066
CH2ClCHO chloroacetaldehyde 1.206 0.066
HCOOH Formic acid 1.343 0.067
CH3OCHO methyl formate 1.334 0.067
H2CO Formaldehyde 1.205 0.067
C5H4O2 4-Cyclopentene-1,3-dione 1.208 0.067
CH3OCH3 Dimethyl ether 1.411 0.067
CH3OCHO methyl formate 1.437 0.067
C4H6O Furan, 2,5-dihydro- 1.440 0.067
C3H4O Cyclopropanone 1.191 0.068
CH3CH(NH2)COOH Alanine 1.192 0.068
C4H6O2 2,3-Butanedione 1.214 0.068
HOCH2COOH Hydroxyacetic acid 1.406 0.069
CH3ONO Methyl nitrite 1.437 0.069
C4H8O2 Ethyl acetate 1.345 0.069
CHOCH(CH3)CH3 Propanal, 2-methyl- 1.206 0.069
C4H10O2 Ethane, 1,2-dimethoxy- 1.410 0.070
C3H6O 2-Propen-1-ol 1.428 0.072
C3H8O2 Propylene glycol 1.420 0.072
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1.416 0.073
C2H6O2 1,2-Ethanediol 1.420 0.073
C5H10O 2H-Pyran, tetrahydro- 1.420 0.075
C4H10O Ethoxy ethane 1.411 0.076
C4H5NO 3-Methylisoxazole 1.342 0.076
C3O2 Carbon suboxide 1.146 0.077
Fe(CO)5 Iron pentacarbonyl 1.145 0.078
CH3OC2H5 Ethane, methoxy- 1.407 0.079
C4H8O2 1,3-Dioxane 1.393 0.079
CH3CH2O Ethoxy radical 1.388 0.080
C4H10O Propane, 2-methoxy- 1.422 0.081
C3H2O3 vinylene carbonate 1.364 0.082
C5H8O 2H-Pyran, 3,4-dihydro- 1.420 0.083
C3H8O2 Methane, dimethoxy- 1.382 0.083
C4H8O2 1,3-Dioxolane, 2-methyl- 1.422 0.084
C2H5NO3 Nitric acid, ethyl ester 1.430 0.085
C4H2O3 Maleic Anhydride 1.386 0.085
CH3CH(CH3)ONO Isopropyl nitrite 1.432 0.086
C4H5NO Isoxazole, 5-methyl- 1.342 0.086
C3H8O2 1,3-Propanediol 1.410 0.093
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1.353 0.094
CH2O2 Dioxirane 1.388 0.095
C4H8O2 Ethyl acetate 1.448 0.095
C3H5ClO Oxirane, (chloromethyl)- 1.442 0.103
CH3OCl methyl hypochlorite 1.389 0.108
C3H6O Propylene oxide 1.436 0.110
C2H4O Ethylene oxide 1.425 0.114