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

SVWN/6-311G*

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


Values greater than 2.60 are in the 2.60 bin. Values less than 1.00 are in the 1.00 bin.

histogram chart 200 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 150 line line 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
histogram chart 100 line line 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
histogram chart 50 line line 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
histogram chart 0 line line line line histogram chart line line histogram chart line line histogram chart line line line line line line line line histogram chart line line histogram chart line line line line
1.00 1.20 1.40 1.60 1.80 2.00 2.20 2.40 2.60
bond lengths (Å)

Summary: (Å)
Average bond length Standard deviation
1.308 0.117

  Species Name Bond Length (Å)
Lowest value C4H7NO Methacrylamide 1.104
Highest value H2COO+ dioxymethyl cation 2.304

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
CO- carbon monoxide anion 1.225 1 2
CO Carbon monoxide 1.129 1 2
CO+ carbon monoxide cation 1.115 1 2
HCO- formyl anion 1.209 1 3
HCO Formyl radical 1.174 1 3
HCO+ Formyl cation 1.107 1 3
COH+ Carbon Monoxide, protonated 1.160 1 2
H2CO- formaldehyde anion 1.282 1 2
H2CO Formaldehyde 1.197 1 2
H2CO+ formaldehyde cation 1.174 1 2
HOCH hydroxycarbene 1.301 1 2
CH3O- methoxy anion 1.286 1 2
CH3O+ Methoxy cation 1.267 1 2
CH2OH Hydroxymethyl radical 1.350 1 2
CH2OH+ hydroxymethyl cation 1.240 1 2
CH3OH- Methyl alcohol anion 1.380 1 2
CH3OH Methyl alcohol 1.398 1 2
CH3OH+ Methyl alcohol cation 1.330 1 2
CH3OH2+ Methanol, protonated 1.476 1 2
CO2- Carbon dioxide anion 1.241 1 2
    1.241 1 3
CO2 Carbon dioxide 1.162 1 2
    1.162 1 3
CO2+ Carbon dioxide cation 1.171 1 2
    1.171 1 3
CCO Dicarbon monoxide 1.166 2 3
NCO isocyanato radical 1.180 2 3
OCS Carbonyl sulfide 1.160 1 2
OCSe Carbonyl selenide 1.159 1 2
FCO Carbonyl fluoride 1.170 2 3
FCO+ Carbonyl fluoride cation 1.120 2 3
ClCO carbonyl monochloride 1.161 2 3
HNCO Isocyanic acid 1.168 3 4
HOCO Hydrocarboxyl radical 1.329 1 2
    1.180 1 3
HCOO formate neutral radical 1.219 1 3
    1.219 1 4
HCCO ketenyl radical 1.177 1 3
HFCO+ formyl fluoride cation 1.205 1 2
HCOOH Formic acid 1.332 1 2
    1.198 1 3
C2H2O Oxirene 1.486 1 2
    1.486 1 3
CH2O2 Dioxirane 1.379 1 4
    1.379 1 5
CH2CO Ketene 1.163 2 3
H2COO Dioxymethyl radical 2.231 2 5
    1.266 1 2
H2COO+ dioxymethyl cation 2.304 2 5
    1.259 1 2
CHONH2 formamide 1.209 1 2
CNOH3 1,2-oxaziridine 1.386 1 3
HOCHNH hydroxymethylimine 1.331 1 2
BH3CO Borane carbonyl 1.138 2 3
CH2COH+ ketene, protonated 1.217 2 3
NaOCH3 Sodium methoxide 1.351 2 3
CH2FOH fluoromethanol 1.361 1 3
H2OH2CO water formaldehyde dimer 1.207 3 5
CH3CHO Acetaldehyde 1.203 1 3
CH3CHO+ acetaldehyde cation 1.186 1 3
C2H4O Ethylene oxide 1.412 1 2
    1.412 1 3
C2H4O+ ethylene oxide cation 1.411 1 2
    1.411 1 3
CH2(OH)2 methanediol 1.390 1 2
    1.390 1 3
H2CONH2+ protonated formamide 1.276 1 2
NH2CHOH+ Formamide, O-protonated 1.276 1 2
CH3CHOH 1-hydroxy-ethyl radical 1.359 1 3
CH3CHOH+ acetaldehyde, protonated 1.262 1 3
NH2CH2OH aminomethanol 1.413 2 3
CH2CH2OH 2-hydroxy ethyl radical 1.410 1 2
H2OCH3OH water methanol dimer 1.415 3 6
CH3CH2OH Ethanol 1.406 2 3
CH3OCH3 Dimethyl ether 1.389 1 2
    1.389 1 3
C3O Tricarbon monoxide 1.153 3 4
CF2O Carbonic difluoride 1.172 1 2
CF2O+ Carbonic difluoride cation 1.242 1 2
CCl2O Phosgene 1.175 1 2
COFCl Carbonic chloride fluoride 1.174 1 2
HCO3- bicarbonate anion 1.436 1 2
    1.231 1 4
    1.251 1 5
C2H2O2 Ethanedial 1.202 1 5
    1.202 2 6
C3H2O Propadienal 1.172 3 4
CH3COO- acetate anion 1.250 2 6
    1.249 2 7
HOCH2CN cyanomethanol 1.395 1 3
NH2COOH Carbamic acid 1.210 1 2
    1.352 1 4
CH3NCO methylisocyante 1.175 3 4
H3CO3+ carbonic acid, protonated 1.274 1 2
    1.274 1 3
    1.274 1 4
CH3COCl Acetyl Chloride 1.181 1 3
CH2ClCHO chloroacetaldehyde 1.200 2 4
HCOOHH2O Formic acid water dimer 1.222 4 5
    1.303 2 4
H2OHCOOH Water formic acid dimer 1 1.196 6 7
    1.351 3 6
H2OHCOOH Water formic acid dimer 2 1.321 5 6
    1.210 3 5
NH2CONH2 Urea 1.215 1 2
CH3COOH Acetic acid 1.205 2 3
    1.344 2 7
CH2CHCHO Acrolein 1.208 1 4
C3H4O 2-Propyn-1-ol 1.404 1 4
CH3OCHO methyl formate 1.421 1 2
    1.200 3 4
    1.330 2 3
CHOCH2OH hydroxy acetaldehyde 1.375 1 3
    1.210 2 4
NH3COOH+ protonated Carbamic acid 1.176 1 2
    1.299 1 4
NH2COOH2+ Carbamic acid, O-protonated 1.291 1 2
    1.284 1 4
CH3CONH2 Acetamide 1.216 2 4
HCONHCH3 N-methylformamide 1.216 1 2
CH3COCH2 Acetonyl radical 1.233 1 2
CH5N2O+ urea, N-protonated 1.183 1 2
CH3C(OH)=NH Ethaninidic acid 1.341 1 4
H2NCOHNH2+ urea, protonated 1.301 1 2
CH2FCH2OH 2-fluoroethanol 1.397 1 3
CH2ClCH2OH 2-Chloroethanol 1.402 1 4
CH3COCH3- acetone anion 1.276 1 2
CH3COCH3 Acetone 1.210 1 2
C3H6O Propylene oxide 1.419 1 6
    1.416 1 8
C3H6O 2-Propen-1-ol 1.406 1 4
C2H6O2 1,2-Ethanediol 1.402 1 4
    1.402 2 3
CH3CH2CHO Propanal 1.204 3 4
C3H6O Oxetane 1.430 1 3
    1.430 1 4
C3H5OH Cyclopropanol 1.385 1 4
C3H6O Acetone enol 1.352 2 4
CH2ClCH2OH2+ 2-chloroethanol, protonated 1.513 1 4
HOCH2CH2NH2 monoethanolamine 1.390 3 4
H2OCH3OCH3 water dimethylether dimer 1.401 3 4
    1.394 3 5
CH3CHOHCH3 Isopropyl alcohol 1.412 1 4
C3H7OH 1-Propanol 1.406 3 4
CH3OC2H5 Ethane, methoxy- 1.389 1 2
    1.396 2 3
C3O2 Carbon suboxide 1.163 2 4
    1.163 3 5
BeCO3 Beryllium Carbonate 1.185 1 2
    1.387 1 4
    1.387 1 5
MgCO3 Magnesium Carbonate 1.203 1 2
    1.365 1 4
    1.365 1 5
CF3OH trifluoromethanol 1.334 1 2
CHOCOOH oxo acetic acid 1.207 1 3
    1.200 2 4
    1.322 2 5
C3H2O2 Propiolic acid 1.337 1 4
    1.207 1 5
CHOOCHO diformyl ether 1.185 2 4
    1.185 3 5
    1.367 1 2
    1.367 1 3
CHCl2CHO dichloroacetaldehyde 1.197 2 6
C3H3NO Isoxazole 1.333 3 5
C3H3NO Oxazole 1.348 1 2
    1.358 1 5
C3H4O2 β–Propiolactone 1.187 2 3
    1.368 1 2
    1.452 1 7
C3H4O2 Methyl glyoxal 1.202 1 4
    1.210 2 5
C3H4O2 2-Propenoic acid 1.344 1 4
    1.209 3 4
HOCH2COOH Hydroxyacetic acid 1.382 1 5
    1.327 2 3
    1.210 2 4
C4H4O Furan 1.349 1 2
    1.349 1 3
CH3COCCH 3-butyn-2-one 1.213 2 3
C2H4O3 1,2,3-trioxolane 1.410 2 4
    1.410 3 5
HOCHCCHOH allenediol 1.350 2 4
    1.350 3 5
H2NCH2COOH Glycine 1.206 1 2
    1.339 1 3
CH2CHCONH2 Acrylamide 1.219 2 4
CH3OCH2CN Methoxyacetonitrile 1.401 1 2
    1.387 2 3
C3H5ClO Oxirane, (chloromethyl)- 1.416 3 5
    1.419 4 5
CH3CH2COOH Propanoic Acid 1.342 1 4
    1.206 1 5
CH3COOCH3 methyl acetate 1.206 2 3
    1.342 2 4
    1.416 4 5
CH2CHOCHCH2 Vinyl ether 1.352 1 2
    1.355 1 3
HCOOC2H5 Ethyl formate 1.432 2 3
    1.200 4 5
    1.330 3 4
C3H7NO dimethylformamide 1.213 1 2
C3H7NO Propanamide 1.217 4 5
C3H8O2 Propylene glycol 1.399 1 8
    1.415 3 5
CHOCH(CH3)CH3 Propanal, 2-methyl- 1.202 11 13
CH3COCH2CH3 2-Butanone 1.211 2 5
C2H3OC2H5 Ethene, ethoxy- 1.343 4 6
    1.412 6 7
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1.399 1 5
    1.358 5 10
CHOCH2CH2CH3 Butanal 1.205 11 13
C4H10O Ethoxy ethane 1.397 1 2
    1.397 1 3
C4H10O 1-Butanol 1.405 1 5
C4H10O Ethanol, 1,1-dimethyl- 1.420 1 15
C4H10O 1-Propanol, 2-methyl- 1.401 2 5
C4H10O Methyl propyl ether 1.389 1 2
    1.394 2 3
Na2CO3 Sodium Carbonate 1.352 1 2
    1.270 1 3
    1.270 1 4
CF3OF Trifluoromethylhypofluorite 1.375 1 2
    1.375 1 2
ClCOClCO Oxalyl chloride 1.182 1 3
    1.182 2 4
CF3CHO trifluoroacetaldehyde 1.194 2 3
CCl3CHO trichloroacetaldehyde 1.190 2 3
C2H2O4 Oxalic Acid 1.309 1 3
    1.207 1 5
    1.309 2 4
    1.207 2 6
C3H2O3 vinylene carbonate 1.185 1 2
    1.366 1 3
    1.366 1 4
    1.364 3 5
    1.364 4 6
CF3COOH trifluoroacetic acid 1.326 2 3
    1.197 2 4
C4H3ClO Furan, 2-chloro 1.342 1 5
    1.355 4 5
C2H4CO3 Ethylene carbonate 1.181 1 2
    1.384 1 3
    1.384 1 4
    1.384 3 5
    1.384 4 6
C2H4O4 Formic acid dimer 1.210 1 3
    1.308 1 5
    1.210 2 4
    1.308 2 6
C2H5NO3 Nitric acid, ethyl ester 1.422 2 5
C4H6O2 2-Propenoic acid, methyl ester 1.415 4 5
    1.342 5 7
    1.209 6 7
C4H6O2 γ–Butyrolactone 1.358 1 5
    1.195 1 6
    1.423 4 5
C4H6O2 Crotonic Acid 1.347 1 5
    1.210 1 6
C3H6O3 1,3,5-Trioxane 1.394 1 4
    1.394 1 5
    1.394 2 4
    1.394 2 6
    1.394 3 5
    1.394 3 6
C5H6O 2-methylfuran 1.355 1 2
    1.351 1 3
C5H6O Pentadienal 1.211 1 2
C5H6O 3-Methylfuran 1.351 1 2
    1.348 1 3
HCONH2CN2H4 formamide aminomethanimine dimer 1.231 4 5
NH2COOC2H5 Urethane 1.412 5 8
    1.203 12 13
    1.354 8 12
CH3CH(NH2)COOH Alanine 1.322 4 5
    1.203 4 6
C4H7NO Methacrylamide 1.104 4 5
NH2CH2CH2COOH β–alanine 1.326 4 5
    1.204 4 6
CH3NHCH2COOH Sarcosine 1.325 4 5
    1.201 4 6
C3H7ONO Propyl nitrite 1.429 3 4
C4H7NO Ethoxyacetonitrile 1.405 2 3
    1.389 3 4
C3H8O3 1,2,3-Propanetriol 1.419 3 12
    1.398 5 14
    1.406 8 10
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1.222 1 2
C5H8O 2H-Pyran, 3,4-dihydro- 1.348 2 14
    1.416 13 14
C5H8O Cyclopentanone 1.205 1 2
C4H8O2 1,4-Dioxane 1.405 1 6
    1.405 2 6
    1.405 3 5
    1.405 4 5
C4H8O2 Ethyl acetate 1.342 2 3
    1.206 2 4
    1.427 3 5
C5H8O Methyl cyclopropyl ketone 1.216 1 2
C4H8O2 Butanoic acid 1.344 1 5
    1.206 1 6
C5H10O 2-methylbutyraldehyde 1.204 1 6
C5H10O 3-Pentanone 1.212 1 2
C5H10O Cyclopentanol 1.402 14 16
C5H10O 2-Pentanone 1.211 4 6
C4H10O2 1,3-Butanediol 1.414 1 9
    1.406 3 14
C5H10O Pentanal 1.205 1 6
C4H10O2 1,4-Butanediol 1.404 1 3
    1.404 2 4
C4H10O2 Ethane, 1,2-dimethoxy- 1.390 1 4
    1.392 1 5
    1.390 2 3
    1.392 2 6
C5H10O 2H-Pyran, tetrahydro- 1.403 1 7
    1.403 1 8
C5H12O 1-Pentanol 1.404 1 3
C5H12O 1-Butanol, 3-methyl- 1.407 14 16
C5H12O 1-Butanol, 2-methyl- 1.405 5 7
CF3COF trifluoroacetyl fluoride 1.177 2 3
CF3COO- trifluoro acetate anion 1.239 2 6
    1.241 2 7
C4H2O3 Maleic Anhydride 1.192 2 4
    1.192 3 5
    1.382 1 2
    1.382 1 3
C5H4O2 furfural 1.213 6 7
    1.337 1 2
    1.359 1 4
C5H5NO 3-Pyridinol 1.343 3 7
C5H5NO 2-Pyridinol 1.335 2 7
C6H5OH phenol 1.349 1 7
C6H6O 2,5-Cyclohexadienone 1.224 1 7
HO2CCHNH2CH2OH Serine 1.336 1 2
    1.209 1 3
    1.394 5 6
C5H8O2 Acetylacetone 1.210 2 6
    1.210 3 7
C6H10O cyclohexanone 1.211 1 7
C6H12O Oxepane 1.401 1 2
    1.405 1 7
C3H7OC3H7 di-n-propyl ether 1.397 1 2
    1.397 1 3
C6H4O2 parabenzoquinone 1.221 1 7
    1.221 2 8
C6H5CHO benzaldehyde 1.209 7 8
C6H5OCH3 Anisole 1.348 1 7
    1.398 7 8
C5H9NO2 Proline 1.203 6 7
    1.341 6 8
C6H12O2 Hexanoic acid 1.342 6 7
    1.206 6 8
C3H3N3O3 cyanuric acid 1.205 1 7
    1.205 2 8
    1.205 3 9
C6H5COOH benzoic acid 1.210 7 8
    1.342 7 9
CH3COC6H5 acetophenone 1.216 2 4
C6H12O6 Inositol 1.391 1 7
    1.391 2 8
    1.391 3 9
    1.391 4 10
    1.391 5 11
    1.391 6 12