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Compare Calculated Bonds for O-C

17 01 10 14 40

LSDA/6-31G*

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.

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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
1.312 0.116

  Species Name Bond Length (Å)
Lowest value HCO+ Formyl cation 1.117
Highest value H2COO+ dioxymethyl cation 2.307

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
CO- carbon monoxide anion 1.240 1 2
CO Carbon monoxide 1.141 1 2
CO+ carbon monoxide cation 1.127 1 2
HCO- formyl anion 1.235 1 3
HCO Formyl radical 1.184 1 3
HCO+ Formyl cation 1.117 1 3
COH+ Carbon Monoxide, protonated 1.167 1 2
H2CO- formaldehyde anion 1.292 1 2
HOCH hydroxycarbene 1.311 1 2
CH3O- methoxy anion 1.295 1 2
CH3O Methoxy radical 1.328 1 2
CH3O+ Methoxy cation 1.280 1 2
CH2OH Hydroxymethyl radical 1.355 1 2
CH2OH+ hydroxymethyl cation 1.248 1 2
CH3OH- Methyl alcohol anion 1.331 1 2
CH3OH Methyl alcohol 1.399 1 2
CH3OH+ Methyl alcohol cation 1.339 1 2
CH3OH2+ Methanol, protonated 1.480 1 2
CO2+ Carbon dioxide cation 1.183 1 2
    1.183 1 3
CCO Dicarbon monoxide 1.177 2 3
NCO- cyanate 1.231 2 3
NCO isocyanato radical 1.191 2 3
OCS Carbonyl sulfide 1.170 1 2
OCS+ Carbonyl sulfide cation 1.150 1 2
OCSe Carbonyl selenide 1.169 1 2
FCO Carbonyl fluoride 1.181 2 3
FCO+ Carbonyl fluoride cation 1.131 2 3
ClCO carbonyl monochloride 1.172 2 3
HOCN cyanic acid 1.292 2 3
HOCO Hydrocarboxyl radical 1.335 1 2
    1.190 1 3
HOCO+ Hydrocarboxyl cation 1.218 1 2
    1.139 1 3
HCOO formate neutral radical 1.229 1 3
    1.229 1 4
HCO2- formate anion 1.251 1 3
    1.251 1 4
HCCO ketenyl radical 1.187 1 3
HFCO formyl fluoride 1.188 1 2
HFCO+ formyl fluoride cation 1.219 1 2
COHCl Formyl chloride 1.188 1 2
COHBr Formyl bromide 1.187 1 2
HCOOH Formic acid 1.336 1 2
    1.206 1 3
CH2CO Ketene 1.173 2 3
HCCOH ethynol 1.302 1 3
H2COO Dioxymethyl radical 2.234 2 5
    1.273 1 2
H2COO+ dioxymethyl cation 2.307 2 5
    1.266 1 2
CHONH2 formamide 1.216 1 2
CH3OO- methylperoxy anion 1.357 1 2
CH3OO methylperoxy radical 1.427 1 2
CH3OO+ methylperoxy cation 1.428 1 2
CH3CO Acetyl radical 1.192 2 3
CH3CO+ acetyl cation 1.131 2 3
CH2CHO Vinyloxy radical 1.238 1 4
CNOH3 1,2-oxaziridine 1.389 1 3
HOCHNH hydroxymethylimine 1.334 1 2
BH3CO Borane carbonyl 1.148 2 3
CH2COH+ ketene, protonated 1.227 2 3
NaOCH3 Sodium methoxide 1.354 2 3
CH3OCl methyl hypochlorite 1.402 1 3
CH2(OH)2 methanediol 1.391 1 2
    1.391 1 3
CH2CHOH ethenol 1.346 2 3
CH3OOH Methyl peroxide 1.395 1 2
H2CONH2+ protonated formamide 1.282 1 2
CH3CH2O Ethoxy radical 1.326 2 3
CH3CHOH 1-hydroxy-ethyl radical 1.362 1 3
CH3CHOH+ acetaldehyde, protonated 1.268 1 3
CH2CH2OH 2-hydroxy ethyl radical 1.410 1 2
CH3OCH2 methoxymethyl radical 1.400 1 2
    1.343 1 3
C3O Tricarbon monoxide 1.164 3 4
CO3-- carbonate 1.308 1 2
    1.308 1 3
    1.308 1 4
COBr2 Carbonic dibromide 1.182 1 2
H2CO3 Carbonic acid 1.213 1 2
    1.333 1 3
    1.333 1 4
NH2COOH Carbamic acid 1.217 1 2
    1.355 1 4
CH3ONO Methyl nitrite 1.415 1 2
H3CO3+ carbonic acid, protonated 1.280 1 2
    1.280 1 3
    1.280 1 4
CH3COF Acetyl fluoride 1.193 1 3
NH2CONH2 Urea 1.222 1 2
C3H4O Cyclopropanone 1.203 1 2
C3H4O Methylketene 1.177 1 4
C3H4O allenol 1.359 1 4
NH3COOH+ protonated Carbamic acid 1.186 1 2
    1.305 1 4
C2H4O2 1,3-dioxetane 1.414 1 3
    1.414 2 3
    1.414 2 4
    1.414 1 4
NH2COOH2+ Carbamic acid, O-protonated 1.296 1 2
    1.290 1 4
HCONHCH3 N-methylformamide 1.222 1 2
CH3COCH2 Acetonyl radical 1.240 1 2
C2H5OO ethylperoxy radical 1.441 2 3
CH5N2O+ urea, N-protonated 1.193 1 2
H2NCOHNH2+ urea, protonated 1.305 1 2
CH2ClCH2OH 2-Chloroethanol 1.401 1 4
CH3COCH3- acetone anion 1.291 1 2
C3H6O 2-Propen-1-ol 1.406 1 4
C3H6O Oxetane 1.429 1 3
    1.429 1 4
CH3OOCH3 dimethylperoxide 1.390 1 3
    1.390 2 4
C3H5OH Cyclopropanol 1.386 1 4
C3H6O Acetone enol 1.355 2 4
CH2ClCH2OH2+ 2-chloroethanol, protonated 1.514 1 4
HOCH2CH2NH2 monoethanolamine 1.390 3 4
CH3OC2H5 Ethane, methoxy- 1.390 1 2
    1.397 2 3
C3O2 Carbon suboxide 1.173 2 4
    1.173 3 5
BeCO3 Beryllium Carbonate 1.194 1 2
    1.390 1 4
    1.390 1 5
MgCO3 Magnesium Carbonate 1.210 1 2
    1.370 1 4
    1.370 1 5
CaCO3 Calcium Carbonate 1.219 1 2
    1.357 1 4
    1.357 1 5
CF3OH trifluoromethanol 1.341 1 2
CHOCOOH oxo acetic acid 1.215 1 3
    1.208 2 4
    1.326 2 5
C3H2O2 Propiolic acid 1.341 1 4
    1.215 1 5
C3H3NO Oxazole 1.351 1 2
    1.360 1 5
CH3NO3 Methyl nitrate 1.412 4 5
C3H4O2 Methyl glyoxal 1.210 1 4
    1.217 2 5
C3H4O2 propanedial 1.213 2 4
    1.207 3 5
CH3COCCH 3-butyn-2-one 1.221 2 3
C2H4O3 1,2,3-trioxolane 1.412 2 4
    1.412 3 5
C3H4O2 propenalol 1.264 2 4
    1.292 3 5
HOCHCCHOH allenediol 1.355 2 4
    1.355 3 5
CH3OCH2CN Methoxyacetonitrile 1.402 1 2
    1.389 2 3
CH3CH2COOH Propanoic Acid 1.346 1 4
    1.213 1 5
CH2CHOCHCH2 Vinyl ether 1.354 1 2
    1.357 1 3
C2H6N2O Urea, methyl- 1.225 7 11
C3H6O2 1,3-Dioxolane 1.410 2 4
    1.410 1 4
    1.393 1 5
    1.408 3 5
C4H6O Cyclobutanone 1.204 1 2
C4H6O Furan, 2,3-dihydro- 1.355 4 5
    1.434 5 11
C4H6O Furan, 2,5-dihydro- 1.410 1 2
    1.410 1 5
CHOCHCHCH3 2-Butenal 1.217 4 5
C4H6O cis-2-butenal 1.220 1 5
C3H7NO dimethylformamide 1.220 1 2
C3H8O2 1,3-Propanediol 1.421 2 6
    1.395 3 7
C4H8O Cyclobutanol 1.388 1 5
C3H8O2 Hydroperoxide, 1-methylethyl 1.417 3 12
C4H10O 1-Butanol 1.404 1 5
C4H10O Methyl propyl ether 1.390 1 2
    1.395 2 3
C4H10O Propane, 2-methoxy- 1.394 1 5
    1.413 5 14
C4H10O 2-Butanol, (.+/-.)- 1.413 1 6
C2O4-- oxalate anion 1.272 1 3
    1.272 1 4
    1.272 2 5
    1.272 2 6
Na2CO3 Sodium Carbonate 1.354 1 2
    1.276 1 3
    1.276 1 4
ClCOClCO Oxalyl chloride 1.191 1 3
    1.191 2 4
C2H2O4 Oxalic Acid 1.312 1 3
    1.312 2 4
    1.216 1 5
    1.216 2 6
CF3COOH trifluoroacetic acid 1.331 2 3
    1.205 2 4
C2H3NO3 Oxamic acid 1.233 2 3
    1.212 1 4
    1.318 1 5
C4H3ClO Furan, 2-chloro 1.356 4 5
    1.346 1 5
C2H4CO3 Ethylene carbonate 1.190 1 2
    1.385 1 3
    1.385 1 4
    1.385 3 5
    1.385 4 6
C2H4N2O2 Oxalamide 1.228 1 3
    1.228 2 4
C4H4O2 2-Oxetanone, 4-methylene- 1.191 5 6
    1.400 4 10
    1.391 4 5
C2H4O4 Formic acid dimer 1.216 1 3
    1.216 2 4
    1.311 1 5
    1.311 2 6
C2H5NO3 Nitric acid, ethyl ester 1.424 2 5
C4H5NO Isoxazole, 5-methyl- 1.344 5 6
C4H5NO 3-Methylisoxazole 1.337 5 6
C3H5ClO2 Carbonochloridic acid, ethyl ester 1.431 1 4
    1.192 9 11
    1.317 1 11
C4H6O2 Crotonic Acid 1.351 1 5
    1.218 1 6
C4H6O2 2,3-Butanedione 1.218 1 5
    1.218 2 6
C5H6O 2-methylfuran 1.358 1 2
    1.353 1 3
C5H6O Pentadienal 1.219 1 2
C5H6O 3-Methylfuran 1.352 1 2
    1.350 1 3
C2H6O3S Sulfurous acid, dimethyl ester 1.418 3 5
    1.418 4 6
C4H6OS Dihydro-3-(2H)-thiophenone 1.210 1 11
C4H6OS Dihydro-2-(3H)-thiophenone 1.205 10 11
C4H6OS 4,5-dihydrothiophene-3-ol 1.352 3 6
C4H6OS 2,5-dihydrothiophene-3-ol 1.347 3 6
C4H6OS 4,5-dihydrothiophene-2-ol 1.341 2 6
C4H6OS 2,3-dihydrothiophene-2-ol 1.378 2 6
CH3CH(CH3)ONO Isopropyl nitrite 1.430 2 11
C3H7ONO Propyl nitrite 1.430 3 4
C4H7NO 2-Pyrrolidinone 1.218 2 6
C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1.430 2 5
    1.358 5 6
C4H7NO Ethoxyacetonitrile 1.405 2 3
    1.390 3 4
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1.229 1 2
C5H8O Cyclopentanone 1.212 1 2
C4H8O2 Ethyl acetate 1.344 2 3
    1.213 2 4
    1.426 3 5
C4H8O2 1,3-Dioxolane, 2-methyl- 1.414 5 7
    1.397 5 8
    1.405 8 9
    1.411 7 12
C4H8O2 1,3-Dioxane 1.391 1 2
    1.391 1 3
    1.409 2 4
    1.409 3 5
N(CH3)2CONH2 Urea, N,N-dimethyl- 1.228 2 3
NH2CONHC2H5 Urea, ethyl- 1.225 13 14
C5H8O Methyl cyclopropyl ketone 1.223 1 2
C4H8O2 Ethene, 1,1-dimethoxy- 1.339 2 5
    1.339 2 6
    1.399 5 7
    1.399 6 8
C5H8O Furan, 2,3-dihydro-5-methyl- 1.430 1 4
    1.363 4 14
C4H8OS s-Ethyl thioacetate 1.212 1 2
C4H8O2 Butanoic acid 1.348 1 5
    1.213 1 6
C4H9NO Butanamide 1.224 14 15
C4H9NO Propanamide, 2-methyl- 1.225 13 14
C4H9ClO 1-Chloro-2-ethoxyethane 1.393 3 6
    1.401 5 6
C5H10O 2-methylbutyraldehyde 1.211 1 6
C4H10O2 1,1-Dimethoxyethane 1.392 1 3
    1.392 2 4
    1.389 2 5
    1.389 1 5
C5H10O 2-Butanone, 3-methyl- 1.218 1 2
C5H10O Oxetane, 3,3-dimethyl- 1.429 11 16
    1.429 10 16
C5H12O 3-Pentanol 1.411 1 6
C5H12O 2-Butanol, 3-methyl- 1.411 9 11
C5H12O Butane, 1-methoxy- 1.390 3 4
    1.395 4 5
C5H12O Propane, 1-ethoxy- 1.397 5 8
    1.395 8 9
C5H12O Propane, 2-methoxy-2-methyl- 1.422 1 2
    1.392 1 4
C5H12O 2-Pentanol 1.410 5 7
CF3COF trifluoroacetyl fluoride 1.187 2 3
CF3COO- trifluoro acetate anion 1.247 2 6
    1.249 2 7
C5H4O2 4-Cyclopentene-1,3-dione 1.215 2 6
    1.215 3 7
C5H4O2 furfural 1.220 6 7
    1.340 1 2
    1.361 1 4
C5H5NO 4-Pyridinol 1.343 4 7
C5H5NO 3(2H)-Pyridinone 1.225 3 7
C5H5NO 3(6H)-Pyridinone 1.227 3 7
C5H5NO 3(4H)-Pyridinone 1.223 3 7
C5H5NO 2(5H)-Pyridinone 1.219 2 7
C5H5NO 2(3H)-Pyridinone 1.215 2 7
C5H5NO 4(3H)-Pryidinone 1.224 4 7
C5H5NO 4(1H)-Pryidinone 1.234 4 7
C5H5NO 2(1H)-Pyridinone 1.227 2 7
C6H6O 2,5-Cyclohexadienone 1.230 1 7
C6H6O 2,4-Cyclohexadienone 1.227 1 7
HO2CCHNH2CH2OH Serine 1.340 1 2
    1.215 1 3
    1.394 5 6
C6H12O Oxepane 1.401 1 2
    1.405 1 7
C3H7OC3H7 di-n-propyl ether 1.397 1 2
    1.397 1 3
C5H9NO2 Proline 1.210 6 7
    1.344 6 8
C6H12O2 Methyl pivalate 1.346 3 6
    1.214 3 7
    1.416 6 8
C3H3N3O3 cyanuric acid 1.213 1 7
    1.213 2 8
    1.213 3 9
CH3COC6H5 acetophenone 1.223 2 4
C6H12O6 Inositol 1.392 1 7
    1.392 2 8
    1.392 3 9
    1.392 4 10
    1.392 5 11
    1.392 6 12