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18 10 26 16 45

B1B95/6-311G* for rCO

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


Differences greater than 0.060 are in the 0.060 bin. Differences less than -0.060 are in the -0.060 bin.

histogram chart 70
histogram chart 60 histogram chart
histogram chart 50 histogram chart
histogram chart 40 histogram chart
histogram chart 30 histogram chart
histogram chart 20 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
-0.060 -0.050 -0.040 -0.030 -0.020 -0.010 -0.000 0.010 0.020 0.030 0.040 0.050 0.060
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference C5H8O 2H-Pyran, 3,4-dihydro--0.050
Most positive difference C4H8O2 Ethyl acetate0.057

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C5H8O 2H-Pyran, 3,4-dihydro- 1.405 -0.050
C6H5OCH3 Anisole 1.399 -0.043
C5H12O Butane, 1-methoxy- 1.448 -0.042
CH3CH2O Ethoxy radical 1.388 -0.033
CH2CHOCHCH2 Vinyl ether 1.389 -0.030
HCO Formyl radical 1.198 -0.028
C6H5OCH3 Anisole 1.433 -0.025
C4H8O2 1,3-Dioxane 1.439 -0.025
CF3COOH trifluoroacetic acid 1.353 -0.024
C3H5ClO Oxirane, (chloromethyl)- 1.442 -0.024
C6H10O cyclohexanone 1.229 -0.022
HOCO+ Hydrocarboxyl cation 1.140 -0.022
C2H2O4 Oxalic Acid 1.336 -0.022
H2COO Dioxymethyl radical 1.272 -0.021
CH2CHOH ethenol 1.372 -0.021
C3H6O3 1,3,5-Trioxane 1.421 -0.020
CH3OH Methyl alcohol 1.427 -0.020
CH3OC2H5 Ethane, methoxy- 1.415 -0.017
CH3CH2OH Ethanol 1.431 -0.017
FCO Carbonyl fluoride 1.180 -0.017
CH3CHO Acetaldehyde 1.216 -0.017
HOCH2COOH Hydroxyacetic acid 1.349 -0.016
C5H8O Methyl cyclopropyl ketone 1.225 -0.016
CH3CH(NH2)COOH Alanine 1.347 -0.016
C5H12O Butane, 1-methoxy- 1.415 -0.015
C2H2O2 Ethanedial 1.212 -0.015
C5H8O Cyclopentanone 1.215 -0.015
C3H2O3 vinylene carbonate 1.385 -0.015
C3H6O Propylene oxide 1.436 -0.015
C3H7NO dimethylformamide 1.224 -0.014
HOCH2COOH Hydroxyacetic acid 1.406 -0.014
C3H6O 2-Propen-1-ol 1.428 -0.014
CF3OF Trifluoromethylhypofluorite 1.395 -0.013
CH3OCH3 Dimethyl ether 1.411 -0.013
CHOCHCHCH3 2-Butenal 1.219 -0.013
H2NCH2COOH Glycine 1.357 -0.013
CH3COOH Acetic acid 1.361 -0.012
CH2CHCHO Acrolein 1.215 -0.012
C2H4O4 Formic acid dimer 1.320 -0.012
CH3NO3 Methyl nitrate 1.437 -0.012
CH3COOH Acetic acid 1.212 -0.012
C4H4O Furan 1.362 -0.012
C3H3NO Oxazole 1.357 -0.012
C3H3NO Oxazole 1.370 -0.011
C2H4O Ethylene oxide 1.425 -0.011
CH2ClCHO chloroacetaldehyde 1.206 -0.011
C2H4O4 Formic acid dimer 1.217 -0.011
NH2CONH2 Urea 1.221 -0.011
CH2O2 Dioxirane 1.388 -0.011
H2CO Formaldehyde 1.205 -0.011
CH3COCl Acetyl Chloride 1.187 -0.010
CH3ONO Methyl nitrite 1.437 -0.010
CH3CH2CHO Propanal 1.210 -0.010
C3H2O3 vinylene carbonate 1.191 -0.010
C5H10O 2-Butanone, 3-methyl- 1.217 -0.010
C4H6O2 2,3-Butanedione 1.214 -0.010
CH3COCH3 Acetone 1.214 -0.010
C3H8O2 Propylene glycol 1.420 -0.010
C4H10O2 Ethane, 1,2-dimethoxy- 1.410 -0.009
HCOOH Formic acid 1.202 -0.009
C3H4O Methylketene 1.171 -0.009
CO+ carbon monoxide cation 1.115 -0.009
C5H10O 2H-Pyran, tetrahydro- 1.420 -0.009
C4H5NO 3-Methylisoxazole 1.342 -0.009
C4H6O Cyclobutanone 1.202 -0.009
OCS Carbonyl sulfide 1.160 -0.009
BH3CO Borane carbonyl 1.135 -0.008
CH3CONH2 Acetamide 1.220 -0.008
HCONHCH3 N-methylformamide 1.219 -0.008
HCOOH Formic acid 1.343 -0.008
OCSe Carbonyl selenide 1.159 -0.008
C4H8O2 1,3-Dioxolane, 2-methyl- 1.422 -0.008
HOCH2COOH Hydroxyacetic acid 1.210 -0.008
C4H2O3 Maleic Anhydride 1.386 -0.008
CF2O Carbonic difluoride 1.174 -0.008
C2H6O2 1,2-Ethanediol 1.420 -0.007
C2H2O4 Oxalic Acid 1.205 -0.007
CH3OCHO methyl formate 1.437 -0.007
HFCO formyl fluoride 1.181 -0.007
CO2 Carbon dioxide 1.162 -0.007
ClCOClCO Oxalyl chloride 1.182 -0.007
C4H2O3 Maleic Anhydride 1.192 -0.007
CCl2O Phosgene 1.177 -0.006
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1.416 -0.006
CHONH2 formamide 1.210 -0.006
CHOCH(CH3)CH3 Propanal, 2-methyl- 1.206 -0.006
C6H5OH phenol 1.364 -0.006
H2NCH2COOH Glycine 1.207 -0.006
COBr2 Carbonic dibromide 1.172 -0.006
CH2CO Ketene 1.162 -0.005
C5H4O2 4-Cyclopentene-1,3-dione 1.208 -0.005
C4H10O Ethoxy ethane 1.411 -0.005
CH3OCHO methyl formate 1.200 -0.004
C3H2O3 vinylene carbonate 1.364 -0.004
C4H8O2 Ethyl acetate 1.345 -0.003
CO Carbon monoxide 1.128 -0.003
C4H8O2 Ethyl acetate 1.203 -0.003
CH3OC2H5 Ethane, methoxy- 1.407 -0.003
HNCO Isocyanic acid 1.164 -0.002
CH3COF Acetyl fluoride 1.181 -0.002
C4H5NO Isoxazole, 5-methyl- 1.342 -0.001
CH3OCHO methyl formate 1.334 -0.001
CF3COOH trifluoroacetic acid 1.192 -0.000
C4H10O Propane, 2-methoxy- 1.422 -0.000
C4H8O2 1,3-Dioxane 1.393 0.001
C3H4O Cyclopropanone 1.191 0.001
C5H8O 2H-Pyran, 3,4-dihydro- 1.420 0.003
HOCO+ Hydrocarboxyl cation 1.209 0.003
CH3CH(NH2)COOH Alanine 1.192 0.006
C2H5NO3 Nitric acid, ethyl ester 1.430 0.007
CH3CH(CH3)ONO Isopropyl nitrite 1.432 0.008
C3O2 Carbon suboxide 1.146 0.009
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1.353 0.014
C3H8O2 1,3-Propanediol 1.410 0.014
CH3OCl methyl hypochlorite 1.389 0.023
C4H8O2 Ethyl acetate 1.448 0.057