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Compare Calculated Bonds for O-C

17 01 10 14 40

QCISD/6-31+G**

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
1.326 0.146

  Species Name Bond Length (Å)
Lowest value HCO+ Formyl cation 1.122
Highest value H2COO+ dioxymethyl cation 2.272

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
CO- carbon monoxide anion 1.206 1 2
CO Carbon monoxide 1.145 1 2
CO+ carbon monoxide cation 1.132 1 2
HCO- formyl anion 1.259 1 3
HCO Formyl radical 1.192 1 3
HCO+ Formyl cation 1.122 1 3
COH+ Carbon Monoxide, protonated 1.171 1 2
H2CO- formaldehyde anion 1.302 1 2
H2CO Formaldehyde 1.219 1 2
H2CO+ formaldehyde cation 1.215 1 2
HOCH hydroxycarbene 1.326 1 2
CH3O- methoxy anion 1.359 1 2
CH3O Methoxy radical 1.392 1 2
CH3O+ Methoxy cation 1.341 1 2
CH2OH Hydroxymethyl radical 1.378 1 2
CH2OH+ hydroxymethyl cation 1.259 1 2
CH3OH- Methyl alcohol anion 1.420 1 2
CH3OH Methyl alcohol 1.428 1 2
CH3OH+ Methyl alcohol cation 1.405 1 2
CH3OH2+ Methanol, protonated 1.520 1 2
CO2- Carbon dioxide anion 1.245 1 2
    1.245 1 3
CO2 Carbon dioxide 1.174 1 3
    1.174 1 2
CO2+ Carbon dioxide cation 1.191 1 2
    1.191 1 3
CCO Dicarbon monoxide 1.174 2 3
NCO- cyanate 1.243 2 3
OCS Carbonyl sulfide 1.170 1 2
OCS+ Carbonyl sulfide cation 1.145 1 2
FCO Carbonyl fluoride 1.181 2 3
FCO+ Carbonyl fluoride cation 1.131 2 3
ClCO carbonyl monochloride 1.174 2 3
HNCO Isocyanic acid 1.179 3 4
HOCN cyanic acid 1.315 2 3
HOCO Hydrocarboxyl radical 1.191 1 3
    1.352 1 2
HOCO+ Hydrocarboxyl cation 1.137 1 3
    1.237 1 2
HCOO formate neutral radical 1.282 1 4
    1.251 1 3
HCO2- formate anion 1.263 1 4
    1.263 1 3
HCCO ketenyl radical 1.187 1 3
    1.187 1 3
HFCO formyl fluoride 1.191 1 2
HFCO+ formyl fluoride cation 1.256 1 2
COHCl Formyl chloride 1.198 1 2
COHBr COHBr 1.195 1 2
HCOOH Formic acid 1.351 1 2
    1.211 1 3
C2H2O Oxirene 1.506 1 3
    1.506 1 2
CH2O2 Dioxirane 1.396 1 4
    1.396 1 5
CH2CO Ketene 1.178 2 3
HCCOH ethynol 1.329 1 3
H2COO dioxymethyl 2.261 2 5
    1.280 1 2
H2COO+ dioxymethyl cation 2.272 2 5
    1.268 1 2
CHONH2 formamide 1.224 1 2
CH3OO- methylperoxy anion 1.394 1 2
CH3OO methylperoxy radical 1.451 1 2
CH3OO+ methylperoxy cation 1.544 1 2
CH3CO Acetyl radical 1.196 2 3
CH3CO+ acetyl cation 1.129 2 3
CH2CHO Vinyloxy radical 1.244 1 4
CNOH3 1,2-oxaziridine 1.406 1 3
CH2OOH CH2OOH 1.377 1 2
HOCHNH hydroxymethylimine 1.353 1 2
BH3CO Borane carbonyl 1.141 2 3
NaOCH3 Sodium methoxide 1.386 2 3
CH3OCl methyl hypochlorite 1.436 1 3
CH3CHO Acetaldehyde 1.221 1 3
C2H4O Ethylene oxide 1.438 1 3
    1.438 1 2
CH2(OH)2 methanediol 1.411 1 3
    1.411 1 2
CH2CHOH ethenol 1.373 2 3
H2CONH2+ protonated formamide 1.295 1 2
CH3CH2O Ethoxy radical 1.394 2 3
CH3CHOH 1-hydroxy-ethyl radical 1.386 1 3
CH3CHOH+ acetaldehyde, protonated 1.272 1 3
NH2CH2OH aminomethanol 1.434 2 3
CH2CH2OH 2-hydroxy ethyl radical 1.429 1 2
CH3OCH2 methoxymethyl radical 1.428 1 2
    1.368 1 3
CH3CH2OH Ethanol 1.433 2 3
CH3OCH3 Dimethyl ether 1.419 1 2
    1.419 1 3
C3O Tricarbon monoxide 1.163 3 4
CO3-- carbonate 1.314 1 4
    1.314 1 2
    1.314 1 3
COFCl Carbonic chloride fluoride 1.186 1 2
COBr2 Carbonic dibromide 1.189 1 2
HCO3- bicarbonate anion 1.438 1 2
    1.262 1 5
    1.245 1 4
H2CO3 Carbonic acid 1.215 1 2
    1.343 1 3
    1.343 1 4
NH2COOH Carbamic acid 1.220 1 2
    1.363 1 4
H3CO3+ carbonic acid, protonated 1.287 1 4
    1.287 1 3
    1.287 1 2
CH2ClCHO chloroacetaldehyde 1.218 2 4
NH2CONH2 Urea 1.226 1 2
CH2CHCHO Acrolein 1.224 1 4
CHOCH2OH hydroxy acetaldehyde 1.222 2 4
    1.410 1 3
C3H4O allenol 1.384 1 4
NH3COOH+ protonated Carbamic acid 1.319 1 4
    1.189 1 2
C2H4O2 1,3-dioxetane 1.435 1 3
    1.435 1 4
    1.435 2 4
    1.435 2 3
NH2COOH2+ Carbamic acid, O-protonated 1.299 1 4
    1.306 1 2
HCONHCH3 N-methylformamide 1.228 1 2
CH3COCH2 Acetonyl radical 1.243 1 2
C2H5OO ethylperoxy radical 1.462 2 3
CH5N2O+ urea, N-protonated 1.197 1 2
H2NCOHNH2+ urea, protonated 1.317 1 2
CH2ClCH2OH 2-Chloroethanol 1.429 1 4
C3H6O 2-Propen-1-ol 1.434 1 4
C3H6O Oxetane 1.454 1 3
    1.454 1 4
CH3OOCH3 dimethylperoxide 1.424 1 3
    1.424 2 4
C3H5OH Cyclopropanol 1.411 1 4
C3H6O Acetone enol 1.380 2 4
CH2ClCH2OH2+ 2-chloroethanol, protonated 1.546 1 4
HOCH2CH2NH2 monoethanolamine 1.422 3 4
C3H7OH 1-Propanol 1.432 3 4
CH3OC2H5 Ethane, methoxy- 1.419 1 2
    1.423 2 3
BeCO3 Beryllium Carbonate 1.197 1 2
    1.400 1 5
    1.400 1 4
MgCO3 Magnesium Carbonate 1.379 1 4
    1.215 1 2
    1.379 1 5
CF3OH trifluoromethanol 1.350 1 2
CHOCOOH oxo acetic acid 1.219 1 3
    1.343 2 5
    1.210 2 4
C3H2O2 Propiolic acid 1.354 1 4
    1.215 1 5
CHCl2CHO dichloroacetaldehyde 1.214 2 6
C3H3NO Oxazole 1.376 1 5
    1.361 1 2
C3H4O2 Methyl glyoxal 1.219 1 4
    1.224 2 5
HOCH2COOH Hydroxyacetic acid 1.411 1 5
    1.349 2 3
    1.218 2 4
C2H4O3 trioxolane124 2.198 3 5
    2.198 2 4
    1.423 1 2
    1.423 1 3
C3H4O2 propanedial 1.220 2 4
    1.221 3 5
C2H4O3 1,2,3-trioxolane 1.430 2 4
    1.430 3 5
C3H4O2 propenalol 1.244 2 4
    1.337 3 5
HOCHCCHOH allenediol 1.378 2 4
    1.378 3 5
CH3OCH2CN Methoxyacetonitrile 1.429 1 2
    1.409 2 3
CH3CH2COOH Propanoic Acid 1.362 1 4
    1.217 1 5
CH3COOCH3 methyl acetate 1.218 2 3
    1.356 2 4
    1.442 4 5
CH2CHOCHCH2 Vinyl ether 1.383 1 3
    1.377 1 2
C4H6O Furan, 2,5-dihydro- 1.438 1 2
    1.438 1 5
C4H6O cis-2-butenal 1.226 1 5
C3H7NO dimethylformamide 1.229 1 2
C3H8O2 1,3-Propanediol 1.440 2 6
    1.425 3 7
C4H8O Cyclobutanol 1.416 1 5
C4H10O 1-Butanol 1.432 1 5
C4H10O 1-Propanol, 2-methyl- 1.430 2 5
C2O4-- oxalate anion 1.275 1 3
    1.275 1 4
    1.275 2 5
    1.275 2 6
Na2CO3 Sodium Carbonate 1.284 1 4
    1.284 1 3
    1.361 1 2
CF3OF Trifluoromethylhypofluorite 1.396 1 2
ClCOClCO Oxalyl chloride 1.198 2 4
    1.198 1 3
CF3CHO trifluoroacetaldehyde 1.210 2 3
CCl3CHO trichloroacetaldehyde 1.208 2 3
C2H2O4 Oxalic Acid 1.213 1 5
    1.332 1 3
    1.332 2 4
    1.213 2 6
CF3COOH trifluoroacetic acid 1.207 2 4
    1.343 2 3
C2H3NO3 Oxamic acid 1.233 2 3
    1.336 1 5
    1.213 1 4
C4H3ClO Furan, 2-chloro 1.363 1 5
    1.378 4 5
C2H4CO3 Ethylene carbonate 1.402 1 4
    1.192 1 2
    1.402 1 3
    1.402 4 6
    1.402 3 5
C2H4N2O2 Oxalamide 1.231 1 3
    1.231 2 4
C2H5NO3 Nitric acid, ethyl ester 1.458 2 5
C4H6O2 Crotonic Acid 1.220 1 6
    1.363 1 5
C4H6O2 2,3-Butanedione 1.224 1 5
    1.224 2 6
C5H6O 2-methylfuran 1.374 1 3
    1.376 1 2
C5H6O 3-Methylfuran 1.374 1 2
    1.369 1 3
C3H7ONO Propyl nitrite 1.450 3 4
C4H7NO 2-Pyrrolidinone 1.227 2 6
C4H7NO Ethoxyacetonitrile 1.432 2 3
    1.413 3 4
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1.231 1 2
C5H8O Cyclopentanone 1.221 1 2
C4H8O2 Ethyl acetate 1.218 2 4
    1.356 2 3
    1.449 3 5
C4H8O2 1,3-Dioxane 1.411 1 2
    1.411 1 3
    1.432 3 5
    1.432 2 4
C5H8O Methyl cyclopropyl ketone 1.229 1 2
C4H8O2 Butanoic acid 1.363 1 5
    1.217 1 6
C5H10O 2-methylbutyraldehyde 1.221 1 6
CF3COF trifluoroacetyl fluoride 1.188 2 3
CF3COO- trifluoro acetate anion 1.251 2 6
    1.253 2 7
C4H2O3 Maleic Anhydride 1.203 2 4
    1.203 3 5
    1.396 1 3
    1.396 1 2
C5H4O2 4-Cyclopentene-1,3-dione 1.221 3 7
    1.221 2 6
C5H4O2 furfural 1.225 6 7
    1.377 1 4
    1.363 1 2
C6H6O 2,5-Cyclohexadienone 1.234 1 7
HO2CCHNH2CH2OH Serine 1.219 1 3
    1.352 1 2
    1.415 5 6
C5H8O2 Acetylacetone 1.225 3 7
    1.225 2 6
C6H10O cyclohexanone 1.227 1 7
C3H7OC3H7 di-n-propyl ether 1.423 1 3
    1.423 1 2
C6H4O2 parabenzoquinone 1.230 2 8
    1.230 1 7
C6H5OCH3 Anisole 1.375 1 7
    1.425 7 8
C3H3N3O3 cyanuric acid 1.217 3 9
    1.217 1 7
    1.217 2 8
C6H5COOH benzoic acid 1.360 7 9
    1.219 7 8
CH3COC6H5 acetophenone 1.229 2 4
C6H12O6 Inositol 1.415 2 8
    1.415 3 9
    1.415 6 12
    1.415 1 7
    1.415 4 10
    1.415 5 11