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18 10 26 16 45

HSEh1PBE/3-21G* for rCO

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


Differences greater than 0.110 are in the 0.110 bin. Differences less than -0.010 are in the -0.010 bin.

histogram chart 25
histogram chart 20 histogram chart
histogram chart 15 histogram chart
histogram chart 10 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 histogram chart histogram chart
-0.010 0.000 0.010 0.020 0.030 0.040 0.050 0.060 0.070 0.080 0.090 0.100 0.110
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference HCO Formyl radical0.001
Most positive difference CH3OCl methyl hypochlorite0.079

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
HCO Formyl radical 1.198 0.001
CF3COOH trifluoroacetic acid 1.353 0.002
C2H2O4 Oxalic Acid 1.336 0.003
C3H2O3 vinylene carbonate 1.191 0.008
FCO Carbonyl fluoride 1.180 0.010
C5H8O Cyclopentanone 1.215 0.010
C5H8O Methyl cyclopropyl ketone 1.225 0.011
C2H4O4 Formic acid dimer 1.217 0.011
CH3CHO Acetaldehyde 1.216 0.011
H2COO Dioxymethyl radical 1.272 0.011
C2H4O4 Formic acid dimer 1.320 0.012
C2H2O2 Ethanedial 1.212 0.014
CH2CHCHO Acrolein 1.215 0.015
HCOOH Formic acid 1.202 0.015
CH3COCH3 Acetone 1.214 0.016
CF2O Carbonic difluoride 1.174 0.016
HCONHCH3 N-methylformamide 1.219 0.016
CF3OF Trifluoromethylhypofluorite 1.395 0.017
OCS Carbonyl sulfide 1.160 0.017
CO2 Carbon dioxide 1.162 0.017
OCSe Carbonyl selenide 1.159 0.017
BH3CO Borane carbonyl 1.135 0.018
CH3CH2CHO Propanal 1.210 0.018
CO+ carbon monoxide cation 1.115 0.018
C2H2O4 Oxalic Acid 1.205 0.019
H2CO Formaldehyde 1.205 0.019
C4H8O2 Ethyl acetate 1.203 0.020
CHONH2 formamide 1.210 0.021
CH2CO Ketene 1.162 0.021
ClCOClCO Oxalyl chloride 1.182 0.022
CF3COOH trifluoroacetic acid 1.192 0.022
C3H6O3 1,3,5-Trioxane 1.421 0.022
CH3CH2OH Ethanol 1.431 0.022
CH3OH Methyl alcohol 1.427 0.022
CO Carbon monoxide 1.128 0.023
HCOOH Formic acid 1.343 0.023
C3H3NO Oxazole 1.357 0.026
C3H2O3 vinylene carbonate 1.385 0.026
C3H6O 2-Propen-1-ol 1.428 0.027
C3H3NO Oxazole 1.370 0.028
CH3OC2H5 Ethane, methoxy- 1.415 0.029
C4H8O2 Ethyl acetate 1.345 0.029
C4H4O Furan 1.362 0.031
CH3OCH3 Dimethyl ether 1.411 0.033
CH3CH2O Ethoxy radical 1.388 0.037
C3O2 Carbon suboxide 1.146 0.038
C3H2O3 vinylene carbonate 1.364 0.041
CH3OC2H5 Ethane, methoxy- 1.407 0.042
C2H5NO3 Nitric acid, ethyl ester 1.430 0.050
C2H4O Ethylene oxide 1.425 0.063
C4H8O2 Ethyl acetate 1.448 0.069
CH3OCl methyl hypochlorite 1.389 0.079