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18 10 26 16 45

TPSSh/6-31G** 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 0 histogram chart 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 C2H4O4 Formic acid dimer-0.029
Most positive difference C4H8O2 Ethyl acetate0.069

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C2H4O4 Formic acid dimer 1.320 -0.029
HCO Formyl radical 1.198 -0.011
C2H2O4 Oxalic Acid 1.336 -0.008
C3H6O3 1,3,5-Trioxane 1.421 -0.006
CH3OH Methyl alcohol 1.427 -0.006
CH3CH2OH Ethanol 1.431 -0.003
CH3OC2H5 Ethane, methoxy- 1.415 -0.001
CH3CHO Acetaldehyde 1.216 -0.001
C3H2O3 vinylene carbonate 1.385 -0.000
CF3OF Trifluoromethylhypofluorite 1.395 -0.000
C5H8O Cyclopentanone 1.215 0.000
C5H8O Methyl cyclopropyl ketone 1.225 0.000
H2COO Dioxymethyl radical 1.272 0.000
FCO Carbonyl fluoride 1.180 0.002
C3H3NO Oxazole 1.370 0.002
C2H2O2 Ethanedial 1.212 0.002
C3H6O 2-Propen-1-ol 1.428 0.002
C3H3NO Oxazole 1.357 0.003
NH2CONH2 Urea 1.221 0.003
CH3OCH3 Dimethyl ether 1.411 0.003
C4H4O Furan 1.362 0.004
CH2CHCHO Acrolein 1.215 0.005
H2CO Formaldehyde 1.205 0.005
CH3CH2CHO Propanal 1.210 0.006
CH3COCH3 Acetone 1.214 0.006
C3H2O3 vinylene carbonate 1.191 0.006
HCONHCH3 N-methylformamide 1.219 0.007
HCOOH Formic acid 1.343 0.007
HCOOH Formic acid 1.202 0.007
C2H4O Ethylene oxide 1.425 0.007
OCSe Carbonyl selenide 1.159 0.009
BH3CO Borane carbonyl 1.135 0.009
OCS Carbonyl sulfide 1.160 0.009
ClCOClCO Oxalyl chloride 1.182 0.010
CF2O Carbonic difluoride 1.174 0.010
C2H2O4 Oxalic Acid 1.205 0.010
CO+ carbon monoxide cation 1.115 0.010
CO2 Carbon dioxide 1.162 0.010
C4H8O2 Ethyl acetate 1.345 0.011
C4H8O2 Ethyl acetate 1.203 0.012
CH2CO Ketene 1.162 0.013
C3H2O3 vinylene carbonate 1.364 0.013
CO Carbon monoxide 1.128 0.013
CH3OC2H5 Ethane, methoxy- 1.407 0.014
C2H5NO3 Nitric acid, ethyl ester 1.430 0.023
C3O2 Carbon suboxide 1.146 0.028
C2H4O4 Formic acid dimer 1.217 0.031
C4H8O2 Ethyl acetate 1.448 0.069