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18 10 26 16 45

MP2/cc-pVTZ 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 45
histogram chart 40 histogram chart
histogram chart 35 histogram chart
histogram chart 30 histogram chart
histogram chart 25 histogram chart
histogram chart 20 histogram chart histogram chart histogram chart
histogram chart 15 histogram chart histogram chart histogram chart
histogram chart 10 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
-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--0.045
Most positive difference C4H8O2 Ethyl acetate0.060

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C5H8O 2H-Pyran, 3,4-dihydro- 1.405 -0.045
C6H5OCH3 Anisole 1.399 -0.043
C5H12O Butane, 1-methoxy- 1.448 -0.035
CH3O Methoxy radical 1.405 -0.031
C6H5OCH3 Anisole 1.433 -0.023
C4H8O2 1,3-Dioxane 1.439 -0.023
CO+ carbon monoxide cation 1.115 -0.022
CF3COOH trifluoroacetic acid 1.353 -0.019
C4H6O Furan, 2,5-dihydro- 1.440 -0.018
HCO Formyl radical 1.198 -0.016
C3H8O2 Methane, dimethoxy- 1.432 -0.013
C3H6O Propylene oxide 1.436 -0.012
CH2CHOH ethenol 1.372 -0.012
C2H2O4 Oxalic Acid 1.336 -0.011
CH3CH2O Ethoxy radical 1.388 -0.010
C3H5ClO Oxirane, (chloromethyl)- 1.442 -0.010
CH3OH Methyl alcohol 1.427 -0.009
FCO Carbonyl fluoride 1.180 -0.008
CH3CH2OH Ethanol 1.431 -0.008
C5H10O 2H-Pyran, tetrahydro- 1.420 -0.008
C3H2O3 vinylene carbonate 1.385 -0.007
C3H7NO dimethylformamide 1.224 -0.007
CH3CH(NH2)COOH Alanine 1.347 -0.007
CHOCHCHCH3 2-Butenal 1.219 -0.007
C6H10O cyclohexanone 1.229 -0.006
NH2CONH2 Urea 1.221 -0.006
CH3OC2H5 Ethane, methoxy- 1.415 -0.006
CF3OF Trifluoromethylhypofluorite 1.395 -0.006
HOCH2COOH Hydroxyacetic acid 1.349 -0.006
CH3COCH2CH3 2-Butanone 1.218 -0.005
C5H12O Butane, 1-methoxy- 1.415 -0.005
CH3ONO Methyl nitrite 1.437 -0.005
HOCO+ Hydrocarboxyl cation 1.140 -0.005
CH3COOH Acetic acid 1.361 -0.005
C3H3NO Oxazole 1.370 -0.004
HOCH2COOH Hydroxyacetic acid 1.406 -0.004
C3H4O Methylketene 1.171 -0.004
CH3COOH Acetic acid 1.212 -0.004
H2NCH2COOH Glycine 1.357 -0.004
C2H4O4 Formic acid dimer 1.217 -0.004
C2H4O4 Formic acid dimer 1.320 -0.004
C5H8O Methyl cyclopropyl ketone 1.225 -0.004
C5H8O Cyclopentanone 1.215 -0.003
C4H6O Cyclobutanone 1.202 -0.003
C3H6O 2-Propen-1-ol 1.428 -0.003
CH3OCH3 Dimethyl ether 1.411 -0.003
CH3CHO Acetaldehyde 1.216 -0.003
OCSe Carbonyl selenide 1.159 -0.002
C3H3NO Oxazole 1.357 -0.002
C6H5OH phenol 1.364 -0.001
CH3OCHO methyl formate 1.437 -0.001
CH3CONH2 Acetamide 1.220 -0.001
CH3COCl Acetyl Chloride 1.187 -0.000
C3H2O3 vinylene carbonate 1.191 0.000
C4H10O2 Ethane, 1,2-dimethoxy- 1.410 0.000
HOCH2COOH Hydroxyacetic acid 1.210 0.001
C2H6O2 1,2-Ethanediol 1.420 0.001
C2H2O2 Ethanedial 1.212 0.001
CH2CHCHO Acrolein 1.215 0.001
HCOOH Formic acid 1.202 0.001
CH3NO3 Methyl nitrate 1.437 0.002
CH2O2 Dioxirane 1.388 0.002
BH3CO Borane carbonyl 1.135 0.002
HCONHCH3 N-methylformamide 1.219 0.002
HCOOH Formic acid 1.343 0.002
CF2O Carbonic difluoride 1.174 0.003
HFCO formyl fluoride 1.181 0.003
CH3COCH3 Acetone 1.214 0.003
CH3CH2CHO Propanal 1.210 0.004
CH2ClCHO chloroacetaldehyde 1.206 0.004
C4H8O2 1,3-Dioxane 1.393 0.004
C4H2O3 Maleic Anhydride 1.386 0.004
C2H2O4 Oxalic Acid 1.205 0.004
C4H2O3 Maleic Anhydride 1.192 0.005
C4H6O2 2,3-Butanedione 1.214 0.005
CHONH2 formamide 1.210 0.005
C4H8O2 Ethyl acetate 1.345 0.005
CH2CO Ketene 1.162 0.006
H2CO Formaldehyde 1.205 0.006
CH3OCHO methyl formate 1.200 0.006
CH3OCHO methyl formate 1.334 0.006
CH3OC2H5 Ethane, methoxy- 1.407 0.006
C3H2O3 vinylene carbonate 1.364 0.006
C2H4O Ethylene oxide 1.425 0.006
C5H4O2 4-Cyclopentene-1,3-dione 1.208 0.007
CF3COOH trifluoroacetic acid 1.192 0.007
C4H8O2 Ethyl acetate 1.203 0.007
CH3COF Acetyl fluoride 1.181 0.007
CO2 Carbon dioxide 1.162 0.007
CCl2O Phosgene 1.177 0.007
OCS Carbonyl sulfide 1.160 0.008
C2H5NO3 Nitric acid, ethyl ester 1.430 0.009
HNCO Isocyanic acid 1.164 0.009
H2NCH2COOH Glycine 1.207 0.009
ClCOClCO Oxalyl chloride 1.182 0.009
C5H8O 2H-Pyran, 3,4-dihydro- 1.420 0.010
CO Carbon monoxide 1.128 0.011
COBr2 Carbonic dibromide 1.172 0.011
C3H4O Cyclopropanone 1.191 0.013
CH3CH(NH2)COOH Alanine 1.192 0.015
C3H8O2 Methane, dimethoxy- 1.382 0.017
H2COO Dioxymethyl radical 1.272 0.018
HOCO+ Hydrocarboxyl cation 1.209 0.020
C3O2 Carbon suboxide 1.146 0.025
CH3OCl methyl hypochlorite 1.389 0.036
C3H6O3 1,3,5-Trioxane 1.421 0.040
C4H10O Ethoxy ethane 1.411 0.053
C4H8O2 Ethyl acetate 1.448 0.060