return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Calculated geometry > One type of bond

Compare Calculated Bonds for C-O

17 01 10 14 40

B97D3/cc-pVQZ

Histogram of Bond lengths (in Å) vs number of species


Values greater than 2.30 are in the 2.30 bin. Values less than 1.10 are in the 1.10 bin.

histogram chart 35 line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 30 line line line line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 25 line line line line histogram chart line line line line line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 20 line line line line histogram chart line line line line line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 15 line line line line histogram chart line line line line line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 10 line line line line histogram chart line line line line line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 5 line line line line histogram chart line line histogram chart line line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 0 line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line line line line line line line line line line line line line line line line line line line line line line histogram chart line
1.10 1.20 1.30 1.40 1.50 1.60 1.70 1.80 1.90 2.00 2.10 2.20 2.30
bond lengths (Å)

Summary: (Å)
Average bond length Standard deviation
1.316 0.186

  Species Name Bond Length (Å)
Lowest value HCO+ Formyl cation 1.109
Highest value H2COO+ dioxymethyl cation 2.294

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
CO- carbon monoxide anion 1.227 1 2
CO Carbon monoxide 1.133 1 2
CO+ carbon monoxide cation 1.120 1 2
HCO- formyl anion 1.218 1 3
HCO Formyl radical 1.180 1 3
HCO+ Formyl cation 1.109 1 3
H2CO- formaldehyde anion 1.299 1 2
H2CO Formaldehyde 1.204 1 2
H2CO+ formaldehyde cation 1.191 1 2
CH3O- methoxy anion 1.316 1 2
CH2OH+ hydroxymethyl cation 1.251 1 2
CH3OH+ Methyl alcohol cation 1.365 1 2
CO2 Carbon dioxide 1.167 1 2
    1.167 1 3
NCO isocyanato radical 1.183 2 3
OCS Carbonyl sulfide 1.164 1 2
OCSe Carbonyl selenide 1.162 1 2
HOCO Hydrocarboxyl radical 1.352 1 2
    1.184 1 3
HCCO ketenyl radical 1.177 1 3
HCOOH Formic acid 1.353 1 2
    1.202 1 3
C2H2O Oxirene 1.503 1 2
    1.503 1 3
CH2CO Ketene 1.166 2 3
H2COO Dioxymethyl radical 2.258 2 5
    1.272 1 2
H2COO+ dioxymethyl cation 2.294 2 5
    1.268 1 2
HOCHNH hydroxymethylimine 1.361 1 2
BH3CO Borane carbonyl 1.138 2 3
CH2COH+ ketene, protonated 1.228 2 3
CH2FOH fluoromethanol 1.383 1 3
CH3CHO Acetaldehyde 1.208 1 3
CH3CHO+ acetaldehyde cation 1.197 1 3
C2H4O Ethylene oxide 1.433 1 2
    1.433 1 3
C2H4O+ ethylene oxide cation 1.460 1 2
    1.460 1 3
NH2CHOH+ Formamide, O-protonated 1.289 1 2
CH3CH2OH Ethanol 1.433 2 3
CH3OCH3 Dimethyl ether 1.415 1 2
    1.415 1 3
C3O Tricarbon monoxide 1.157 3 4
CF2O Carbonic difluoride 1.177 1 2
CF2O+ Carbonic difluoride cation 1.265 1 2
C2H2O2 Ethanedial 1.207 1 5
    1.207 2 6
C3H2O Propadienal 1.173 3 4
CH3NCO methylisocyante 1.178 3 4
CH2CHCHO Acrolein 1.214 1 4
CH2FCH2OH 2-fluoroethanol 1.423 1 3
CH3CH2CHO Propanal 1.209 3 4
C3H7OH 1-Propanol 1.434 3 4
C3O2 Carbon suboxide 1.167 2 4
    1.167 3 5
C3H3NO Isoxazole 1.349 3 5
C4H4O Furan 1.370 1 2
    1.370 1 3
C3H2O3 vinylene carbonate 1.190 1 2
    1.382 1 3
    1.382 1 4
    1.386 3 5
    1.386 4 6
C2H4O4 Formic acid dimer 1.225 1 3
    1.313 1 5
    1.225 2 4
    1.313 2 6
C4H6O2 γ–Butyrolactone 1.373 1 5
    1.200 1 6
    1.449 4 5
C3H6O3 1,3,5-Trioxane 1.416 1 4
    1.416 1 5
    1.416 2 4
    1.416 2 6
    1.416 3 5
    1.416 3 6
C4H8O2 Ethyl acetate 1.358 2 3
    1.210 2 4
    1.453 3 5
C5H4O2 furfural 1.219 6 7
    1.355 1 2
    1.383 1 4