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18 10 26 16 45

LSDA/6-31+G** for rCO

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


Differences greater than 0.050 are in the 0.050 bin. Differences less than -0.070 are in the -0.070 bin.

histogram chart 30
histogram chart 25 histogram chart
histogram chart 20 histogram chart
histogram chart 15 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 histogram chart
-0.070 -0.060 -0.050 -0.040 -0.030 -0.020 -0.010 0.000 0.010 0.020 0.030 0.040 0.050
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CH3CH2O Ethoxy radical-0.062
Most positive difference C4H8O2 Ethyl acetate0.050

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3CH2O Ethoxy radical 1.388 -0.062
C5H12O Butane, 1-methoxy- 1.448 -0.049
C2H4O4 Formic acid dimer 1.320 -0.039
C4H8O2 1,3-Dioxane 1.439 -0.026
CF3COOH trifluoroacetic acid 1.353 -0.024
C4H6O Furan, 2,5-dihydro- 1.440 -0.024
CH2CHOH ethenol 1.372 -0.023
C2H2O4 Oxalic Acid 1.336 -0.023
C3H6O3 1,3,5-Trioxane 1.421 -0.022
CH3NO3 Methyl nitrate 1.437 -0.022
CH3OH Methyl alcohol 1.427 -0.022
C5H12O Butane, 1-methoxy- 1.415 -0.020
CH3OC2H5 Ethane, methoxy- 1.415 -0.020
HOCH2COOH Hydroxyacetic acid 1.406 -0.019
CH3ONO Methyl nitrite 1.437 -0.018
HOCH2COOH Hydroxyacetic acid 1.349 -0.017
C3H6O 2-Propen-1-ol 1.428 -0.015
HCO Formyl radical 1.198 -0.015
C4H8O2 1,3-Dioxolane, 2-methyl- 1.422 -0.008
C3H3NO Oxazole 1.370 -0.008
HCOOH Formic acid 1.343 -0.007
CH3OC2H5 Ethane, methoxy- 1.407 -0.006
C3H3NO Oxazole 1.357 -0.005
C4H5NO 3-Methylisoxazole 1.342 -0.004
C4H10O Propane, 2-methoxy- 1.422 -0.004
H2COO Dioxymethyl radical 1.272 -0.002
CH3CHO Acetaldehyde 1.216 -0.002
HOCO+ Hydrocarboxyl cation 1.140 -0.002
C2H5NO3 Nitric acid, ethyl ester 1.430 -0.001
FCO Carbonyl fluoride 1.180 -0.001
C4H8O2 Ethyl acetate 1.345 -0.000
C2H2O2 Ethanedial 1.212 -0.000
C5H8O Cyclopentanone 1.215 0.000
C5H8O Methyl cyclopropyl ketone 1.225 0.001
C4H8O2 1,3-Dioxane 1.393 0.001
CHOCHCHCH3 2-Butenal 1.219 0.002
C4H5NO Isoxazole, 5-methyl- 1.342 0.003
H2CO Formaldehyde 1.205 0.003
C5H10O 2-Butanone, 3-methyl- 1.217 0.004
NH2CONH2 Urea 1.221 0.005
C4H6O Cyclobutanone 1.202 0.005
CH3CH(CH3)ONO Isopropyl nitrite 1.432 0.005
HCONHCH3 N-methylformamide 1.219 0.006
HFCO formyl fluoride 1.181 0.006
C4H6O2 2,3-Butanedione 1.214 0.006
C3H4O Methylketene 1.171 0.006
HCOOH Formic acid 1.202 0.006
HOCO+ Hydrocarboxyl cation 1.209 0.009
HOCH2COOH Hydroxyacetic acid 1.210 0.009
CHONH2 formamide 1.210 0.010
C5H4O2 4-Cyclopentene-1,3-dione 1.208 0.010
C2H2O4 Oxalic Acid 1.205 0.010
ClCOClCO Oxalyl chloride 1.182 0.011
OCSe Carbonyl selenide 1.159 0.011
OCS Carbonyl sulfide 1.160 0.011
CO+ carbon monoxide cation 1.115 0.011
CH2CO Ketene 1.162 0.011
CH3COF Acetyl fluoride 1.181 0.011
CO Carbon monoxide 1.128 0.012
CF3COOH trifluoroacetic acid 1.192 0.013
C4H8O2 Ethyl acetate 1.203 0.013
BH3CO Borane carbonyl 1.135 0.014
C3H4O Cyclopropanone 1.191 0.014
C3H8O2 1,3-Propanediol 1.410 0.015
COBr2 Carbonic dibromide 1.172 0.015
CH3OCl methyl hypochlorite 1.389 0.017
C3O2 Carbon suboxide 1.146 0.027
C2H4O4 Formic acid dimer 1.217 0.030
C4H8O2 Ethyl acetate 1.448 0.050