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18 10 26 16 45

QCISD/cc-pVTZ 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 35
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 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 HCO Formyl radical-0.020
Most positive difference C3H4O Cyclopropanone0.081

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
HCO Formyl radical 1.198 -0.020
CF3COOH trifluoroacetic acid 1.353 -0.018
CH3COOH Acetic acid 1.361 -0.018
C3H6O3 1,3,5-Trioxane 1.421 -0.017
HOCO+ Hydrocarboxyl cation 1.140 -0.016
CH3OH Methyl alcohol 1.427 -0.014
CH3CH2OH Ethanol 1.431 -0.014
C2H2O4 Oxalic Acid 1.336 -0.013
CH3OC2H5 Ethane, methoxy- 1.415 -0.013
OCSe Carbonyl selenide 1.159 -0.012
CH2O2 Dioxirane 1.388 -0.011
CH3CH2O Ethoxy radical 1.388 -0.011
C5H8O Methyl cyclopropyl ketone 1.225 -0.011
NH2CONH2 Urea 1.221 -0.010
FCO Carbonyl fluoride 1.180 -0.010
CH3OCH3 Dimethyl ether 1.411 -0.009
HOCH2COOH Hydroxyacetic acid 1.349 -0.009
C5H8O Cyclopentanone 1.215 -0.009
CH3CHO Acetaldehyde 1.216 -0.008
CH3CONH2 Acetamide 1.220 -0.008
CH3OCHO methyl formate 1.437 -0.008
CF3OF Trifluoromethylhypofluorite 1.395 -0.007
C2H2O2 Ethanedial 1.212 -0.007
BH3CO Borane carbonyl 1.135 -0.007
C3H6O Propylene oxide 1.436 -0.007
H2COO Dioxymethyl radical 1.272 -0.006
HOCH2COOH Hydroxyacetic acid 1.406 -0.006
C3H6O 2-Propen-1-ol 1.428 -0.006
CH2CHCHO Acrolein 1.215 -0.006
C3H2O3 vinylene carbonate 1.191 -0.006
C3H3NO Oxazole 1.357 -0.005
HCOOH Formic acid 1.202 -0.005
OCS Carbonyl sulfide 1.160 -0.005
HOCH2COOH Hydroxyacetic acid 1.210 -0.004
CH3COCl Acetyl Chloride 1.187 -0.004
CH3ONO Methyl nitrite 1.437 -0.004
HCOOH Formic acid 1.343 -0.004
C2H2O4 Oxalic Acid 1.205 -0.004
C3H2O3 vinylene carbonate 1.385 -0.003
HCONHCH3 N-methylformamide 1.219 -0.003
CH3OCHO methyl formate 1.334 -0.002
CH2ClCHO chloroacetaldehyde 1.206 -0.002
HFCO formyl fluoride 1.181 -0.002
CF2O Carbonic difluoride 1.174 -0.002
C3H3NO Oxazole 1.370 -0.002
CH3COOH Acetic acid 1.212 -0.002
CO2 Carbon dioxide 1.162 -0.001
CH3OCHO methyl formate 1.200 -0.001
CH3OC2H5 Ethane, methoxy- 1.407 -0.001
CCl2O Phosgene 1.177 -0.001
H2CO Formaldehyde 1.205 -0.000
C3H2O3 vinylene carbonate 1.364 -0.000
C2H4O Ethylene oxide 1.425 -0.000
C4H8O2 Ethyl acetate 1.345 0.000
CH3CH2CHO Propanal 1.210 0.000
CH2CO Ketene 1.162 0.000
HNCO Isocyanic acid 1.164 0.001
ClCOClCO Oxalyl chloride 1.182 0.001
C4H8O2 Ethyl acetate 1.203 0.002
CO+ carbon monoxide cation 1.115 0.002
CH3COF Acetyl fluoride 1.181 0.002
CF3COOH trifluoroacetic acid 1.192 0.003
COBr2 Carbonic dibromide 1.172 0.003
CO Carbon monoxide 1.128 0.004
C3O2 Carbon suboxide 1.146 0.013
C2H5NO3 Nitric acid, ethyl ester 1.430 0.013
HOCO+ Hydrocarboxyl cation 1.209 0.019
CH3OCl methyl hypochlorite 1.389 0.034
C4H8O2 Ethyl acetate 1.448 0.064
C3H4O Cyclopropanone 1.191 0.081