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

LSDA/STO-3G

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 80 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 70 line line line line line line line line 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
histogram chart 60 line line line 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
histogram chart 50 line line line 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
histogram chart 40 line line 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 line line
histogram chart 30 line line 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 line line
histogram chart 20 line line 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 line line
histogram chart 10 line line 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 line line
histogram chart 0 line line line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line line line line line line line histogram chart 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
1.370 0.130

  Species Name Bond Length (Å)
Lowest value HCO+ Formyl cation 1.189
Highest value H2COO+ dioxymethyl cation 2.364

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
CO- carbon monoxide anion 1.277 1 2
CO Carbon monoxide 1.195 1 2
CO+ carbon monoxide cation 1.212 1 2
HCO- formyl anion 1.277 1 3
HCO Formyl radical 1.237 1 3
HCO+ Formyl cation 1.189 1 3
COH+ Carbon Monoxide, protonated 1.229 1 2
H2CO- formaldehyde anion 1.331 1 2
HOCH hydroxycarbene 1.364 1 2
CH3O- methoxy anion 1.305 1 2
CH3O Methoxy radical 1.427 1 2
CH3O+ Methoxy cation 1.408 1 2
CH2OH Hydroxymethyl radical 1.399 1 2
CH2OH+ hydroxymethyl cation 1.308 1 2
CH3OH2+ Methanol, protonated 1.504 1 2
CCO Dicarbon monoxide 1.244 2 3
NCO- cyanate 1.268 2 3
NCO isocyanato radical 1.258 2 3
OCS Carbonyl sulfide 1.224 1 2
OCS+ Carbonyl sulfide cation 1.221 1 2
OCSe Carbonyl selenide 1.218 1 2
FCO Carbonyl fluoride 1.246 2 3
FCO+ Carbonyl fluoride cation 1.213 2 3
ClCO carbonyl monochloride 1.222 2 3
HOCN cyanic acid 1.354 2 3
HOCO Hydrocarboxyl radical 1.410 1 2
    1.245 1 3
HOCO+ Hydrocarboxyl cation 1.294 1 2
    1.212 1 3
HCOO formate neutral radical 1.316 1 3
    1.316 1 4
HCO2- formate anion 1.296 1 3
    1.296 1 4
HCCO ketenyl radical 1.251 1 3
HFCO formyl fluoride 1.245 1 2
HFCO+ formyl fluoride cation 1.335 1 2
COHCl Formyl chloride 1.232 1 2
COHBr Formyl bromide 1.240 1 2
HCOOH Formic acid 1.409 1 2
    1.249 1 3
CH2CO Ketene 1.221 2 3
HCCOH ethynol 1.353 1 3
H2COO Dioxymethyl radical 2.331 2 5
    1.358 1 2
H2COO+ dioxymethyl cation 2.364 2 5
    1.337 1 2
CH3OO- methylperoxy anion 1.778 1 2
CH3OO methylperoxy radical 1.524 1 2
CH3CO Acetyl radical 1.240 2 3
CH3CO+ acetyl cation 1.195 2 3
CNOH3 1,2-oxaziridine 1.457 1 3
CH2OOH CH2OOH radical 1.380 1 2
HOCHNH hydroxymethylimine 1.387 1 2
BH3CO Borane carbonyl 1.199 2 3
CH2COH+ ketene, protonated 1.284 2 3
CH3OCl methyl hypochlorite 1.468 1 3
CH2(OH)2 methanediol 1.451 1 2
    1.451 1 3
CH2CHOH ethenol 1.392 2 3
CH3OOH Methyl peroxide 1.471 1 2
H2CONH2+ protonated formamide 1.338 1 2
CH3CHOH 1-hydroxy-ethyl radical 1.405 1 3
CH3CHOH+ acetaldehyde, protonated 1.322 1 3
CH2CH2OH 2-hydroxy ethyl radical 1.446 1 2
CH3OCH2 methoxymethyl radical 1.465 1 2
    1.399 1 3
C3O Tricarbon monoxide 1.218 3 4
CO3-- carbonate 1.367 1 2
    1.367 1 3
    1.367 1 4
COBr2 Carbonic dibromide 1.237 1 2
H2CO3 Carbonic acid 1.253 1 2
    1.414 1 3
    1.414 1 4
NH2COOH Carbamic acid 1.252 1 2
    1.426 1 4
CH3ONO Methyl nitrite 1.466 1 2
H3CO3+ carbonic acid, protonated 1.352 1 2
    1.352 1 3
    1.352 1 4
CH3COF Acetyl fluoride 1.247 1 3
C3H4O Cyclopropanone 1.242 1 2
C3H4O Methylketene 1.223 1 4
C3H4O allenol 1.406 1 4
NH3COOH+ protonated Carbamic acid 1.233 1 2
    1.370 1 4
NH2COOH2+ Carbamic acid, O-protonated 1.360 1 2
    1.358 1 4
CH3COCH2 Acetonyl radical 1.293 1 2
C2H5OO ethylperoxy radical 1.536 2 3
CH5N2O+ urea, N-protonated 1.232 1 2
H2NCOHNH2+ urea, protonated 1.366 1 2
C3H6O Oxetane 1.491 1 3
    1.491 1 4
CH3OOCH3 dimethylperoxide 1.461 1 3
    1.461 2 4
C3H5OH Cyclopropanol 1.427 1 4
C3H6O Acetone enol 1.398 2 4
CH2ClCH2OH2+ 2-chloroethanol, protonated 1.531 1 4
CH3OC2H5 Ethane, methoxy- 1.451 1 2
    1.458 2 3
C3O2 Carbon suboxide 1.225 2 4
    1.225 3 5
BeCO3 Beryllium Carbonate 1.237 1 2
    1.482 1 4
    1.482 1 5
MgCO3 Magnesium Carbonate 1.256 1 2
    1.446 1 4
    1.446 1 5
CaCO3 Calcium Carbonate 1.268 1 2
    1.416 1 4
    1.416 1 5
CF3OH trifluoromethanol 1.454 1 2
C3H2O2 Propiolic acid 1.417 1 4
    1.259 1 5
CH3NO3 Methyl nitrate 1.464 4 5
C3H4O2 propanedial 1.250 2 4
    1.250 3 5
CH3COCCH 3-butyn-2-one 1.260 2 3
C2H4O3 1,2,3-trioxolane 1.468 2 4
    1.468 3 5
C3H4O2 propenalol 1.324 2 4
    1.324 3 5
HOCHCCHOH allenediol 1.407 2 4
    1.407 3 5
CH3OCH2CN Methoxyacetonitrile 1.460 1 2
    1.453 2 3
C2H6N2O Urea, methyl- 1.252 7 11
C3H6O2 1,3-Dioxolane 1.460 1 4
    1.460 1 5
    1.465 2 4
    1.465 3 5
C4H6O Cyclobutanone 1.241 1 2
C4H6O Furan, 2,3-dihydro- 1.400 4 5
    1.491 5 11
C4H6O Furan, 2,5-dihydro- 1.469 1 2
    1.469 1 5
CHOCHCHCH3 2-Butenal 1.258 4 5
C4H6O cis-2-butenal 1.259 1 5
C3H8O2 1,3-Propanediol 1.475 2 6
    1.434 3 7
C4H8O Cyclobutanol 1.430 1 5
C3H8O2 Hydroperoxide, 1-methylethyl 1.484 3 12
C4H10O Methyl propyl ether 1.451 1 2
    1.457 2 3
C4H10O Propane, 2-methoxy- 1.452 1 5
    1.462 5 14
C4H10O 2-Butanol, (.+/-.)- 1.454 1 6
C2O4-- oxalate anion 1.311 1 3
    1.311 1 4
    1.311 2 5
    1.311 2 6
Na2CO3 Sodium Carbonate 1.419 1 2
    1.330 1 3
    1.330 1 4
C2H3NO3 Oxamic acid 1.254 1 4
    1.372 1 5
    1.288 2 3
C4H3ClO Furan, 2-chloro 1.401 1 5
    1.404 4 5
C2H4N2O2 Oxalamide 1.303 1 3
    1.303 2 4
C4H4O2 2-Oxetanone, 4-methylene- 1.234 5 6
    1.471 4 5
    1.443 4 10
C2H4O4 Formic acid dimer 1.240 1 3
    1.344 1 5
    1.240 2 4
    1.344 2 6
C2H5NO3 Nitric acid, ethyl ester 1.471 2 5
C4H5NO Isoxazole, 5-methyl- 1.403 5 6
C4H5NO 3-Methylisoxazole 1.395 5 6
C3H5ClO2 Carbonochloridic acid, ethyl ester 1.480 1 4
    1.385 1 11
    1.237 9 11
C4H6O2 2,3-Butanedione 1.256 1 5
    1.256 2 6
C5H6O 2-methylfuran 1.406 1 2
    1.399 1 3
C5H6O Pentadienal 1.259 1 2
C5H6O 3-Methylfuran 1.400 1 2
    1.399 1 3
C2H6O3S Sulfurous acid, dimethyl ester 1.438 3 5
    1.438 4 6
C4H6OS Dihydro-3-(2H)-thiophenone 1.247 1 11
C4H6OS Dihydro-2-(3H)-thiophenone 1.247 10 11
C4H6OS 4,5-dihydrothiophene-3-ol 1.405 3 6
C4H6OS 2,5-dihydrothiophene-3-ol 1.393 3 6
C4H6OS 4,5-dihydrothiophene-2-ol 1.395 2 6
C4H6OS 2,3-dihydrothiophene-2-ol 1.441 2 6
CH3CH(CH3)ONO Isopropyl nitrite 1.483 2 11
C3H7ONO Propyl nitrite 1.475 3 4
C4H7NO 2-Pyrrolidinone 1.249 2 6
C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1.483 2 5
    1.409 5 6
C4H7NO Ethoxyacetonitrile 1.463 2 3
    1.461 3 4
C4H8O2 Ethyl acetate 1.422 2 3
    1.250 2 4
    1.476 3 5
C4H8O2 1,3-Dioxolane, 2-methyl- 1.466 5 7
    1.465 5 8
    1.462 7 12
    1.462 8 9
C4H8O2 1,3-Dioxane 1.458 1 2
    1.458 1 3
    1.462 2 4
    1.462 3 5
N(CH3)2CONH2 Urea, N,N-dimethyl- 1.257 2 3
NH2CONHC2H5 Urea, ethyl- 1.253 13 14
C5H8O Methyl cyclopropyl ketone 1.254 1 2
C4H8O2 Ethene, 1,1-dimethoxy- 1.408 2 5
    1.408 2 6
    1.456 5 7
    1.456 6 8
C5H8O Furan, 2,3-dihydro-5-methyl- 1.487 1 4
    1.407 4 14
C4H8OS s-Ethyl thioacetate 1.252 1 2
C4H8O2 Butanoic acid 1.416 1 5
    1.252 1 6
C4H9NO Butanamide 1.255 14 15
C4H9NO Propanamide, 2-methyl- 1.253 13 14
C4H9ClO 1-Chloro-2-ethoxyethane 1.455 3 6
    1.459 5 6
C4H10O2 1,1-Dimethoxyethane 1.450 1 3
    1.457 1 5
    1.450 2 4
    1.457 2 5
C5H10O 2-Butanone, 3-methyl- 1.252 1 2
C5H10O Oxetane, 3,3-dimethyl- 1.487 10 16
    1.487 11 16
C5H12O 3-Pentanol 1.453 1 6
C5H12O 2-Butanol, 3-methyl- 1.456 9 11
C5H12O Butane, 1-methoxy- 1.451 3 4
    1.457 4 5
C5H12O Propane, 1-ethoxy- 1.457 5 8
    1.456 8 9
C5H12O Propane, 2-methoxy-2-methyl- 1.469 1 2
    1.451 1 4
C5H12O 2-Pentanol 1.455 5 7
CF3COO- trifluoro acetate anion 1.278 2 6
    1.278 2 7
C5H4O2 4-Cyclopentene-1,3-dione 1.255 2 6
    1.255 3 7
C5H4O2 furfural 1.259 6 7
    1.392 1 2
    1.413 1 4
C5H5NO 4-Pyridinol 1.389 4 7
C5H5NO 3(2H)-Pyridinone 1.261 3 7
C5H5NO 3(6H)-Pyridinone 1.266 3 7
C5H5NO 3(4H)-Pyridinone 1.261 3 7
C5H5NO 2(5H)-Pyridinone 1.258 2 7
C5H5NO 2(3H)-Pyridinone 1.252 2 7
C5H5NO 4(3H)-Pryidinone 1.260 4 7
C5H5NO 4(1H)-Pryidinone 1.266 4 7
C5H5NO 2(1H)-Pyridinone 1.254 2 7
C6H6O 2,5-Cyclohexadienone 1.267 1 7
C6H6O 2,4-Cyclohexadienone 1.262 1 7
C6H12O Oxepane 1.452 1 2
    1.461 1 7