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18 10 26 16 45

B3LYPultrafine/TZVP 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 30
histogram chart 25 histogram chart
histogram chart 20 histogram chart
histogram chart 15 histogram chart
histogram chart 10 histogram chart
histogram chart 5 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 HCO Formyl radical-0.025
Most positive difference C4H8O2 Ethyl acetate0.065

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
HCO Formyl radical 1.198 -0.025
H2COO Dioxymethyl radical 1.272 -0.015
FCO Carbonyl fluoride 1.180 -0.013
C2H2O4 Oxalic Acid 1.336 -0.011
CH3CHO Acetaldehyde 1.216 -0.010
C5H8O Methyl cyclopropyl ketone 1.225 -0.009
C2H2O2 Ethanedial 1.212 -0.009
C5H8O Cyclopentanone 1.215 -0.009
C3H6O3 1,3,5-Trioxane 1.421 -0.009
C2H4O4 Formic acid dimer 1.320 -0.008
C3H2O3 vinylene carbonate 1.191 -0.005
CH2CHCHO Acrolein 1.215 -0.005
CO+ carbon monoxide cation 1.115 -0.005
NH2CONH2 Urea 1.221 -0.005
OCSe Carbonyl selenide 1.159 -0.005
BH3CO Borane carbonyl 1.135 -0.004
CH3CH2CHO Propanal 1.210 -0.004
H2CO Formaldehyde 1.205 -0.004
HCOOH Formic acid 1.202 -0.004
OCS Carbonyl sulfide 1.160 -0.004
ClCOClCO Oxalyl chloride 1.182 -0.004
CH3COCH3 Acetone 1.214 -0.003
C2H2O4 Oxalic Acid 1.205 -0.003
CH3OC2H5 Ethane, methoxy- 1.415 -0.003
CF2O Carbonic difluoride 1.174 -0.003
C3H2O3 vinylene carbonate 1.385 -0.002
CO2 Carbon dioxide 1.162 -0.002
CO Carbon monoxide 1.128 -0.002
CH3CH2OH Ethanol 1.431 -0.001
CH2CO Ketene 1.162 -0.001
C3H3NO Oxazole 1.357 -0.001
HCONHCH3 N-methylformamide 1.219 -0.001
C3H3NO Oxazole 1.370 0.001
C2H4O4 Formic acid dimer 1.217 0.001
CF3OF Trifluoromethylhypofluorite 1.395 0.001
CH3OCH3 Dimethyl ether 1.411 0.002
C4H4O Furan 1.362 0.002
HCOOH Formic acid 1.343 0.003
C4H8O2 Ethyl acetate 1.203 0.003
C3H6O 2-Propen-1-ol 1.428 0.004
C2H4O Ethylene oxide 1.425 0.005
C4H8O2 Ethyl acetate 1.345 0.007
C3H2O3 vinylene carbonate 1.364 0.009
CH3OC2H5 Ethane, methoxy- 1.407 0.012
C3O2 Carbon suboxide 1.146 0.014
C2H5NO3 Nitric acid, ethyl ester 1.430 0.022
C4H8O2 Ethyl acetate 1.448 0.065