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18 10 26 16 45

PBE1PBE/cc-pVDZ for rCO

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


Differences greater than 0.090 are in the 0.090 bin. Differences less than -0.030 are in the -0.030 bin.

histogram chart 25
histogram chart 20 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
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-0.030 -0.020 -0.010 0.000 0.010 0.020 0.030 0.040 0.050 0.060 0.070 0.080 0.090
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CF3COOH trifluoroacetic acid-0.022
Most positive difference C4H8O2 Ethyl acetate0.059

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CF3COOH trifluoroacetic acid 1.353 -0.022
CH3OH Methyl alcohol 1.427 -0.022
HCO Formyl radical 1.198 -0.021
C3H6O3 1,3,5-Trioxane 1.421 -0.020
CH3CH2OH Ethanol 1.431 -0.019
C2H2O4 Oxalic Acid 1.336 -0.019
CH3OC2H5 Ethane, methoxy- 1.415 -0.017
C3H6O 2-Propen-1-ol 1.428 -0.015
CH3OCH3 Dimethyl ether 1.411 -0.012
C3H2O3 vinylene carbonate 1.385 -0.012
H2COO Dioxymethyl radical 1.272 -0.012
CF3OF Trifluoromethylhypofluorite 1.395 -0.011
CH3CHO Acetaldehyde 1.216 -0.011
C5H8O Methyl cyclopropyl ketone 1.225 -0.009
C5H8O Cyclopentanone 1.215 -0.009
C2H2O2 Ethanedial 1.212 -0.009
FCO Carbonyl fluoride 1.180 -0.009
C4H4O Furan 1.362 -0.008
C2H4O4 Formic acid dimer 1.320 -0.008
C3H3NO Oxazole 1.370 -0.008
C2H4O Ethylene oxide 1.425 -0.008
C3H3NO Oxazole 1.357 -0.007
CH2CHCHO Acrolein 1.215 -0.006
NH2CONH2 Urea 1.221 -0.006
C2H4O4 Formic acid dimer 1.217 -0.005
HCOOH Formic acid 1.343 -0.005
H2CO Formaldehyde 1.205 -0.005
CH3CH2CHO Propanal 1.210 -0.004
CH3COCH3 Acetone 1.214 -0.003
C3H2O3 vinylene carbonate 1.191 -0.003
HCOOH Formic acid 1.202 -0.003
HCONHCH3 N-methylformamide 1.219 -0.002
OCSe Carbonyl selenide 1.159 -0.002
CH3OC2H5 Ethane, methoxy- 1.407 -0.002
CO+ carbon monoxide cation 1.115 -0.001
OCS Carbonyl sulfide 1.160 -0.001
BH3CO Borane carbonyl 1.135 -0.000
CHONH2 formamide 1.210 0.000
CF2O Carbonic difluoride 1.174 0.000
ClCOClCO Oxalyl chloride 1.182 0.001
C4H8O2 Ethyl acetate 1.345 0.001
C2H2O4 Oxalic Acid 1.205 0.001
C3H2O3 vinylene carbonate 1.364 0.001
CO2 Carbon dioxide 1.162 0.001
CH2CO Ketene 1.162 0.002
C4H8O2 Ethyl acetate 1.203 0.003
CO Carbon monoxide 1.128 0.004
CF3COOH trifluoroacetic acid 1.192 0.005
C2H5NO3 Nitric acid, ethyl ester 1.430 0.007
C3O2 Carbon suboxide 1.146 0.017
C4H8O2 Ethyl acetate 1.448 0.059