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18 10 26 16 45

LSDA/aug-cc-pVDZ for rCO

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


Differences greater than 0.160 are in the 0.160 bin. Differences less than -0.080 are in the -0.080 bin.

histogram chart 40
histogram chart 35 histogram chart
histogram chart 30 histogram chart
histogram chart 25 histogram chart
histogram chart 20 histogram chart
histogram chart 15 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 histogram chart
-0.080 -0.060 -0.040 -0.020 0.000 0.020 0.040 0.060 0.080 0.100 0.120 0.140 0.160
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference C2H4O4 Formic acid dimer-0.069
Most positive difference C2H4O4 Formic acid dimer0.060

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C2H4O4 Formic acid dimer 1.320 -0.069
CH3CH2O Ethoxy radical 1.388 -0.066
C5H12O Butane, 1-methoxy- 1.448 -0.048
C4H8O2 1,3-Dioxane 1.439 -0.026
CH2CHOH ethenol 1.372 -0.023
CH3NO3 Methyl nitrate 1.437 -0.022
C4H6O Furan, 2,5-dihydro- 1.440 -0.022
C3H6O3 1,3,5-Trioxane 1.421 -0.022
C5H12O Butane, 1-methoxy- 1.415 -0.020
CH3OC2H5 Ethane, methoxy- 1.415 -0.020
CH3OH Methyl alcohol 1.427 -0.020
CH3ONO Methyl nitrite 1.437 -0.020
HCO Formyl radical 1.198 -0.017
C3H6O 2-Propen-1-ol 1.428 -0.014
C4H8O2 1,3-Dioxolane, 2-methyl- 1.422 -0.010
C3H3NO Oxazole 1.370 -0.007
HCOOH Formic acid 1.343 -0.006
CH3OC2H5 Ethane, methoxy- 1.407 -0.005
C3H3NO Oxazole 1.357 -0.005
HOCO+ Hydrocarboxyl cation 1.140 -0.005
C4H5NO 3-Methylisoxazole 1.342 -0.005
CH3CHO Acetaldehyde 1.216 -0.004
FCO Carbonyl fluoride 1.180 -0.003
C4H10O Propane, 2-methoxy- 1.422 -0.003
H2COO Dioxymethyl radical 1.272 -0.003
C2H2O2 Ethanedial 1.212 -0.002
C5H8O Cyclopentanone 1.215 -0.002
C5H8O Methyl cyclopropyl ketone 1.225 -0.001
C4H8O2 Ethyl acetate 1.345 -0.001
CHOCHCHCH3 2-Butenal 1.219 -0.001
C4H8O2 1,3-Dioxane 1.393 0.001
H2CO Formaldehyde 1.205 0.001
C4H5NO Isoxazole, 5-methyl- 1.342 0.002
C5H10O 2-Butanone, 3-methyl- 1.217 0.002
C4H6O Cyclobutanone 1.202 0.003
C3H4O Methylketene 1.171 0.003
HFCO formyl fluoride 1.181 0.004
NH2CONH2 Urea 1.221 0.004
C4H6O2 2,3-Butanedione 1.214 0.004
HCOOH Formic acid 1.202 0.004
CH3CH(CH3)ONO Isopropyl nitrite 1.432 0.004
HCONHCH3 N-methylformamide 1.219 0.005
C5H4O2 4-Cyclopentene-1,3-dione 1.208 0.008
ClCOClCO Oxalyl chloride 1.182 0.008
CH2CO Ketene 1.162 0.008
CHONH2 formamide 1.210 0.008
CO+ carbon monoxide cation 1.115 0.008
OCSe Carbonyl selenide 1.159 0.008
OCS Carbonyl sulfide 1.160 0.008
CO Carbon monoxide 1.128 0.009
CH3COF Acetyl fluoride 1.181 0.009
BH3CO Borane carbonyl 1.135 0.010
COBr2 Carbonic dibromide 1.172 0.010
HOCO+ Hydrocarboxyl cation 1.209 0.011
C4H8O2 Ethyl acetate 1.203 0.011
C3H4O Cyclopropanone 1.191 0.012
C3H8O2 1,3-Propanediol 1.410 0.016
C3O2 Carbon suboxide 1.146 0.024
C4H8O2 Ethyl acetate 1.448 0.049
C2H4O4 Formic acid dimer 1.217 0.060