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Compare Calculated Bonds for O-C

17 01 10 14 40

B3LYP/6-31+G**

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


Values greater than 2.20 are in the 2.20 bin. Values less than 1.00 are in the 1.00 bin.

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1.00 1.10 1.20 1.30 1.40 1.50 1.60 1.70 1.80 1.90 2.00 2.10 2.20
bond lengths (Å)

Summary: (Å)
Average bond length Standard deviation
1.331 0.130

  Species Name Bond Length (Å)
Lowest value C4H7NO Methacrylamide 1.096
Highest value H2COO+ dioxymethyl cation 2.280

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
CO- carbon monoxide anion 1.198 1 2
CO Carbon monoxide 1.137 1 2
CO+ carbon monoxide cation 1.121 1 2
HCO- formyl anion 1.242 1 3
HCO Formyl radical 1.183 1 3
HCO+ Formyl cation 1.113 1 3
COH+ Carbon Monoxide, protonated 1.165 1 2
H2CO- formaldehyde anion 1.287 1 2
H2CO Formaldehyde 1.210 1 2
H2CO+ formaldehyde cation 1.199 1 2
HOCH hydroxycarbene 1.317 1 2
CH3O- methoxy anion 1.341 1 2
CH3O Methoxy radical 1.371 1 2
CH3O+ Methoxy cation 1.304 1 2
CH2OH Hydroxymethyl radical 1.370 1 2
CH2OH+ hydroxymethyl cation 1.252 1 2
CH3OH- Methyl alcohol anion 1.417 1 2
CH3OH Methyl alcohol 1.424 1 2
CH3OH+ Methyl alcohol cation 1.363 1 2
CH3OH2+ Methanol, protonated 1.522 1 2
CO2- Carbon dioxide anion 1.239 1 2
    1.239 1 3
CO2 Carbon dioxide 1.169 1 2
    1.169 1 3
CO2+ Carbon dioxide cation 1.181 1 2
    1.181 1 3
CCO Dicarbon monoxide 1.173 2 3
NCO- cyanate 1.235 2 3
NCO isocyanato radical 1.186 2 3
OCS Carbonyl sulfide 1.166 1 2
OCS+ Carbonyl sulfide cation 1.140 1 2
OCSe Carbonyl selenide 1.164 1 2
FCO Carbonyl fluoride 1.176 2 3
FCO+ Carbonyl fluoride cation 1.125 2 3
ClCO carbonyl monochloride 1.165 2 3
HNCO Isocyanic acid 1.175 3 4
HOCN cyanic acid 1.303 2 3
HOCO Hydrocarboxyl radical 1.345 1 2
    1.186 1 3
HOCO+ Hydrocarboxyl cation 1.225 1 2
    1.133 1 3
HCOO formate neutral radical 1.258 1 3
    1.259 1 4
HCO2- formate anion 1.259 1 3
    1.259 1 4
HCCO ketenyl radical 1.183 1 3
HFCO formyl fluoride 1.185 1 2
HFCO+ formyl fluoride cation 1.247 1 2
COHCl Formyl chloride 1.188 1 2
COHBr Formyl bromide 1.186 1 2
HCOOH Formic acid 1.348 1 2
    1.207 1 3
C2H2O Oxirene 1.265 1 2
    1.979 1 3
CH2O2 Dioxirane 1.394 1 4
    1.394 1 5
CH2CO Ketene 1.171 2 3
HCCOH ethynol 1.315 1 3
H2COO Dioxymethyl radical 2.259 2 5
    1.261 1 2
H2COO+ dioxymethyl cation 2.280 2 5
    1.260 1 2
CHONH2 formamide 1.219 1 2
CH3OO- methylperoxy anion 1.386 1 2
CH3OO methylperoxy radical 1.451 1 2
CH3OO+ methylperoxy cation 1.508 1 2
CH3CO Acetyl radical 1.189 2 3
CH3CO+ acetyl cation 1.124 2 3
CH2CHO Vinyloxy radical 1.242 1 4
CNOH3 1,2-oxaziridine 1.403 1 3
HOCHNH hydroxymethylimine 1.348 1 2
BH3CO Borane carbonyl 1.141 2 3
CH2COH+ ketene, protonated 1.232 2 3
NaOCH3 Sodium methoxide 1.378 2 3
CH2FOH fluoromethanol 1.380 1 3
CH3OCl methyl hypochlorite 1.430 1 3
H2OH2CO water formaldehyde dimer 1.214 3 5
CH3CHO Acetaldehyde 1.214 1 3
CH3CHO+ acetaldehyde cation 1.207 1 3
C2H4O Ethylene oxide 1.435 1 2
    1.435 1 3
C2H4O+ ethylene oxide cation 1.474 1 2
    1.474 1 3
CH2(OH)2 methanediol 1.411 1 2
    1.411 1 3
CH2CHOH ethenol 1.365 2 3
CH3OOH Methyl peroxide 1.420 1 2
H2CONH2+ protonated formamide 1.289 1 2
NH2CHOH+ Formamide, O-protonated 1.290 1 2
CH3CH2O Ethoxy radical 1.372 2 3
CH3CHOH 1-hydroxy-ethyl radical 1.380 1 3
CH3CHOH+ acetaldehyde, protonated 1.270 1 3
NH2CH2OH aminomethanol 1.437 2 3
CH2CH2OH 2-hydroxy ethyl radical 1.430 1 2
CH3OCH2 methoxymethyl radical 1.425 1 2
    1.358 1 3
H2OCH3OH water methanol dimer 1.433 3 6
CH3OHH2O methanol water dimer 1.419 2 4
CH3CH2OH Ethanol 1.431 2 3
CH3OCH3 Dimethyl ether 1.415 1 2
    1.415 1 3
C3O Tricarbon monoxide 1.160 3 4
CO3-- carbonate 1.312 1 2
    1.312 1 3
    1.312 1 4
CO3 Carbon trioxide 1.180 1 2
    1.337 1 3
    1.337 1 4
CF2O Carbonic difluoride 1.179 1 2
CF2O+ Carbonic difluoride cation 1.272 1 2
CCl2O Phosgene 1.183 1 2
COFCl Carbonic chloride fluoride 1.181 1 2
COBr2 Carbonic dibromide 1.182 1 2
HCO3- bicarbonate anion 1.447 1 2
    1.242 1 4
    1.258 1 5
C2H2O2 Ethanedial 1.211 1 5
    1.211 2 6
H2CO3 Carbonic acid 1.213 1 2
    1.342 1 3
    1.342 1 4
C3H2O Propadienal 1.178 3 4
CH3COO- acetate anion 1.262 2 6
    1.262 2 7
HOCH2CN cyanomethanol 1.416 1 3
NH2COOH Carbamic acid 1.218 1 2
    1.365 1 4
CH3NCO methylisocyante 1.184 3 4
CH3ONO Methyl nitrite 1.444 1 2
H3CO3+ carbonic acid, protonated 1.285 1 2
    1.285 1 3
    1.285 1 4
CH3COF Acetyl fluoride 1.190 1 3
CH3COCl Acetyl Chloride 1.190 1 3
CH2ClCHO chloroacetaldehyde 1.210 2 4
HCOOHH2O Formic acid water dimer 1.219 4 5
    1.329 2 4
H2OHCOOH Water formic acid dimer 1 1.206 6 7
    1.358 3 6
H2OHCOOH Water formic acid dimer 2 1.340 5 6
    1.213 3 5
NH2CONH2 Urea 1.225 1 2
CH3COOH Acetic acid 1.213 2 3
    1.359 2 7
CH2CHCHO Acrolein 1.218 1 4
C3H4O 2-Propyn-1-ol 1.429 1 4
CH3OCHO methyl formate 1.444 1 2
    1.209 3 4
    1.342 2 3
CHOCH2OH hydroxy acetaldehyde 1.403 1 3
    1.215 2 4
C3H4O Cyclopropanone 1.205 1 2
C3H4O Methylketene 1.176 1 4
C3H4O allenol 1.378 1 4
NH3COOH+ protonated Carbamic acid 1.184 1 2
    1.313 1 4
C2H4O2 1,3-dioxetane 1.433 1 3
    1.433 1 4
    1.433 2 3
    1.433 2 4
NH2COOH2+ Carbamic acid, O-protonated 1.304 1 2
    1.296 1 4
CH3CONH2 Acetamide 1.225 2 4
HCONHCH3 N-methylformamide 1.225 1 2
CH3COCH2 Acetonyl radical 1.242 1 2
C2H5OO ethylperoxy radical 1.465 2 3
CH5N2O+ urea, N-protonated 1.190 1 2
CH3C(OH)=NH Ethaninidic acid 1.358 1 4
H2NCOHNH2+ urea, protonated 1.314 1 2
CH2FCH2OH 2-fluoroethanol 1.420 1 3
CH2ClCH2OH 2-Chloroethanol 1.428 1 4
CH3COCH3- acetone anion 1.287 1 2
CH3COCH3 Acetone 1.219 1 2
C3H6O Propylene oxide 1.439 1 6
    1.438 1 8
C3H6O 2-Propen-1-ol 1.434 1 4
C2H6O2 1,2-Ethanediol 1.428 1 4
    1.428 2 3
CH3CH2CHO Propanal 1.214 3 4
C3H6O Oxetane 1.451 1 3
    1.451 1 4
CH3OOCH3 dimethylperoxide 1.416 1 3
    1.416 2 4
C3H5OH Cyclopropanol 1.409 1 4
C3H6O Acetone enol 1.374 2 4
CH2ClCH2OH2+ 2-chloroethanol, protonated 1.564 1 4
HOCH2CH2NH2 monoethanolamine 1.419 3 4
H2OCH3OCH3 water dimethylether dimer 1.422 3 4
    1.422 3 5
CH3CHOHCH3 Isopropyl alcohol 1.438 1 4
C3H7OH 1-Propanol 1.430 3 4
CH3OC2H5 Ethane, methoxy- 1.414 1 2
    1.421 2 3
C3O2 Carbon suboxide 1.170 2 4
    1.170 3 5
BeCO3 Beryllium Carbonate 1.193 1 2
    1.399 1 4
    1.399 1 5
MgCO3 Magnesium Carbonate 1.212 1 2
    1.376 1 4
    1.376 1 5
CaCO3 Calcium Carbonate 1.223 1 2
    1.363 1 4
    1.363 1 5
CF3OH trifluoromethanol 1.347 1 2
CHOCOOH oxo acetic acid 1.212 1 3
    1.207 2 4
    1.338 2 5
C3H2O2 Propiolic acid 1.352 1 4
    1.213 1 5
CHOOCHO diformyl ether 1.195 2 4
    1.195 3 5
    1.379 1 2
    1.379 1 3
CHCl2CHO dichloroacetaldehyde 1.207 2 6
C3H3NO Isoxazole 1.347 3 5
C3H3NO Oxazole 1.353 1 2
    1.372 1 5
CH3NO3 Methyl nitrate 1.443 4 5
C3H4O2 β–Propiolactone 1.196 2 3
    1.377 1 2
    1.474 1 7
C3H4O2 Methyl glyoxal 1.211 1 4
    1.218 2 5
C3H4O2 2-Propenoic acid 1.360 1 4
    1.217 3 4
HOCH2COOH Hydroxyacetic acid 1.407 1 5
    1.347 2 3
    1.215 2 4
C4H4O Furan 1.366 1 2
    1.366 1 3
C2H4O3 trioxolane124 2.205 2 4
    2.205 3 5
    1.423 1 2
    1.423 1 3
C3H4O2 propanedial 1.210 2 4
    1.213 3 5
CH3COCCH 3-butyn-2-one 1.221 2 3
C2H4O3 1,2,3-trioxolane 1.428 2 4
    1.428 3 5
C3H4O2 propenalol 1.247 2 4
    1.322 3 5
HOCHCCHOH allenediol 1.373 2 4
    1.373 3 5
H2NCH2COOH Glycine 1.213 1 2
    1.356 1 3
CH2CHCONH2 Acrylamide 1.228 2 4
CH3OCH2CN Methoxyacetonitrile 1.427 1 2
    1.408 2 3
C3H5ClO Oxirane, (chloromethyl)- 1.435 3 5
    1.441 4 5
CH3CH2COOH Propanoic Acid 1.360 1 4
    1.213 1 5
CH3COOCH3 methyl acetate 1.214 2 3
    1.355 2 4
    1.440 4 5
CH2CHOCHCH2 Vinyl ether 1.370 1 2
    1.370 1 3
HCOOC2H5 Ethyl formate 1.454 2 3
    1.210 4 5
    1.341 3 4
C2H6N2O Urea, methyl- 1.229 7 11
C3H6O2 1,3-Dioxolane 1.411 1 4
    1.426 1 5
    1.429 2 4
    1.436 3 5
C4H6O Cyclobutanone 1.206 1 2
C4H6O Furan, 2,3-dihydro- 1.371 4 5
    1.457 5 11
C4H6O Furan, 2,5-dihydro- 1.436 1 2
    1.436 1 5
CHOCHCHCH3 2-Butenal 1.220 4 5
C4H6O cis-2-butenal 1.221 1 5
C3H7NO dimethylformamide 1.224 1 2
C3H7NO Propanamide 1.226 4 5
C3H8O2 Propylene glycol 1.426 1 8
    1.434 3 5
CHOCH(CH3)CH3 Propanal, 2-methyl- 1.214 11 13
CH3COCH2CH3 2-Butanone 1.219 2 5
C3H8O2 Methane, dimethoxy- 1.407 1 4
    1.407 1 5
    1.426 4 6
    1.426 5 7
C2H3OC2H5 Ethene, ethoxy- 1.363 4 6
    1.434 6 7
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1.425 1 5
    1.379 5 10
CHOCH2CH2CH3 Butanal 1.214 11 13
C3H8O2 1,3-Propanediol 1.440 2 6
    1.423 3 7
C4H8O Cyclobutanol 1.414 1 5
C3H8O2 Hydroperoxide, 1-methylethyl 1.440 3 12
C4H10O Ethoxy ethane 1.421 1 2
    1.421 1 3
C4H10O 1-Butanol 1.431 1 5
C4H10O Ethanol, 1,1-dimethyl- 1.444 1 15
C4H10O 1-Propanol, 2-methyl- 1.428 2 5
C4H10O Methyl propyl ether 1.414 1 2
    1.420 2 3
C4H10O Propane, 2-methoxy- 1.418 1 5
    1.437 5 14
C4H10O 2-Butanol, (.+/-.)- 1.437 1 6
C2O4-- oxalate anion 1.272 1 3
    1.272 1 4
    1.272 2 5
    1.272 2 6
Na2CO3 Sodium Carbonate 1.360 1 2
    1.281 1 3
    1.281 1 4
CF3OF Trifluoromethylhypofluorite 1.396 1 2
ClCOClCO Oxalyl chloride 1.189 1 3
    1.189 2 4
CF3CHO trifluoroacetaldehyde 1.202 2 3
CCl3CHO trichloroacetaldehyde 1.200 2 3
C2H2O4 Oxalic Acid 1.327 1 3
    1.210 1 5
    1.327 2 4
    1.210 2 6
C3H2O3 vinylene carbonate 1.195 1 2
    1.374 1 3
    1.374 1 4
    1.385 3 5
    1.385 4 6
CF3COOH trifluoroacetic acid 1.339 2 3
    1.203 2 4
C2H3NO3 Oxamic acid 1.209 1 4
    1.332 1 5
    1.229 2 3
C4H3ClO Furan, 2-chloro 1.357 1 5
    1.373 4 5
C2H4CO3 Ethylene carbonate 1.189 1 2
    1.399 1 3
    1.399 1 4
    1.399 3 5
    1.399 4 6
C2H4N2O2 Oxalamide 1.228 1 3
    1.228 2 4
C4H4O2 2-Oxetanone, 4-methylene- 1.192 5 6
    1.398 4 5
    1.416 4 10
C2H4O4 Formic acid dimer 1.227 1 3
    1.314 1 5
    1.227 2 4
    1.314 2 6
C2H5NO3 Nitric acid, ethyl ester 1.457 2 5
C4H5NO Isoxazole, 5-methyl- 1.352 5 6
C4H5NO 3-Methylisoxazole 1.346 5 6
C3H5ClO2 Carbonochloridic acid, ethyl ester 1.459 1 4
    1.325 1 11
    1.192 9 11
C4H6O2 2-Propenoic acid, methyl ester 1.440 4 5
    1.355 5 7
    1.217 6 7
C4H6O2 γ–Butyrolactone 1.365 1 5
    1.205 1 6
    1.447 4 5
C4H6O2 Crotonic Acid 1.362 1 5
    1.218 1 6
C3H6O3 1,3,5-Trioxane 1.414 1 4
    1.414 1 5
    1.414 2 4
    1.414 2 6
    1.414 3 5
    1.414 3 6
C4H6O2 2,3-Butanedione 1.218 1 5
    1.218 2 6
C5H6O 2-methylfuran 1.372 1 2
    1.369 1 3
C5H6O Pentadienal 1.221 1 2
C5H6O 3-Methylfuran 1.369 1 2
    1.364 1 3
C2H6O3S Sulfurous acid, dimethyl ester 1.444 3 5
    1.444 4 6
C4H6OS Dihydro-3-(2H)-thiophenone 1.213 1 11
C4H6OS Dihydro-2-(3H)-thiophenone 1.208 10 11
C4H6OS 4,5-dihydrothiophene-3-ol 1.373 3 6
C4H6OS 2,5-dihydrothiophene-3-ol 1.367 3 6
C4H6OS 4,5-dihydrothiophene-2-ol 1.359 2 6
C4H6OS 2,3-dihydrothiophene-2-ol 1.415 2 6
HCONH2CN2H4 formamide aminomethanimine dimer 1.235 4 5
NH2COOC2H5 Urethane 1.440 5 8
    1.213 12 13
    1.360 8 12
CH3CH(NH2)COOH Alanine 1.342 4 5
    1.211 4 6
C4H7NO Methacrylamide 1.096 4 5
NH2CH2CH2COOH β–alanine 1.345 4 5
    1.212 4 6
CH3NHCH2COOH Sarcosine 1.344 4 5
    1.209 4 6
CH3CH(CH3)ONO Isopropyl nitrite 1.460 2 11
C3H7ONO Propyl nitrite 1.451 3 4
C4H7NO 2-Pyrrolidinone 1.223 2 6
C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1.452 2 5
    1.372 5 6
C4H7NO Ethoxyacetonitrile 1.430 2 3
    1.410 3 4
C3H8O3 1,2,3-Propanetriol 1.437 3 12
    1.425 5 14
    1.432 8 10
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1.229 1 2
C5H8O 2H-Pyran, 3,4-dihydro- 1.367 2 14
    1.438 13 14
C5H8O Cyclopentanone 1.214 1 2
C4H8O2 1,4-Dioxane 1.428 1 6
    1.428 2 6
    1.428 3 5
    1.428 4 5
C4H8O2 Ethyl acetate 1.353 2 3
    1.215 2 4
    1.450 3 5
C4H8O2 1,3-Dioxolane, 2-methyl- 1.429 5 7
    1.416 5 8
    1.434 7 12
    1.426 8 9
C4H8O2 1,3-Dioxane 1.410 1 2
    1.410 1 3
    1.431 2 4
    1.431 3 5
N(CH3)2CONH2 Urea, N,N-dimethyl- 1.232 2 3
NH2CONHC2H5 Urea, ethyl- 1.230 13 14
C5H8O Methyl cyclopropyl ketone 1.224 1 2
C4H8O2 Ethene, 1,1-dimethoxy- 1.352 2 5
    1.352 2 6
    1.423 5 7
    1.423 6 8
C5H8O Furan, 2,3-dihydro-5-methyl- 1.453 1 4
    1.379 4 14
C4H8OS s-Ethyl thioacetate 1.213 1 2
C4H8O2 Butanoic acid 1.361 1 5
    1.214 1 6
C4H9NO Butanamide 1.226 14 15
C4H9NO Propanamide, 2-methyl- 1.227 13 14
C4H9ClO 1-Chloro-2-ethoxyethane 1.417 3 6
    1.426 5 6
C5H10O 2-methylbutyraldehyde 1.214 1 6
C5H10O 3-Pentanone 1.219 1 2
C5H10O Cyclopentanol 1.429 14 16
C4H10O2 1,3-Butanediol 1.439 1 9
    1.433 3 14
C5H10O Pentanal 1.214 1 6
C4H10O2 1,4-Butanediol 1.431 1 3
    1.431 2 4
C4H10O2 Ethane, 1,2-dimethoxy- 1.416 1 4
    1.419 1 5
    1.416 2 3
    1.419 2 6
C5H10O 2H-Pyran, tetrahydro- 1.427 1 7
    1.427 1 8
C4H10O2 1,1-Dimethoxyethane 1.417 1 3
    1.411 1 5
    1.417 2 4
    1.411 2 5
C5H10O 2-Butanone, 3-methyl- 1.220 1 2
C5H10O Oxetane, 3,3-dimethyl- 1.449 10 16
    1.449 11 16
C5H12O 1-Pentanol 1.431 1 3
C5H12O 1-Butanol, 3-methyl- 1.434 14 16
C5H12O 1-Butanol, 2-methyl- 1.433 5 7
C5H12O 3-Pentanol 1.437 1 6
C5H12O 2-Butanol, 3-methyl- 1.438 9 11
C5H12O Butane, 1-methoxy- 1.415 3 4
    1.421 4 5
C5H12O Propane, 1-ethoxy- 1.421 5 8
    1.420 8 9
C5H12O Propane, 2-methoxy-2-methyl- 1.446 1 2
    1.417 1 4
C5H12O 2-Pentanol 1.438 5 7
CF3COF trifluoroacetyl fluoride 1.183 2 3
CF3COO- trifluoro acetate anion 1.247 2 6
    1.248 2 7
C4H2O3 Maleic Anhydride 1.199 2 4
    1.199 3 5
    1.394 1 2
    1.394 1 3
C5H4O2 4-Cyclopentene-1,3-dione 1.216 2 6
    1.216 3 7
C5H4O2 furfural 1.222 6 7
    1.353 1 2
    1.376 1 4
C5H5NO 3-Pyridinol 1.367 3 7
C5H5NO 2-Pyridinol 1.356 2 7
C5H5NO 4-Pyridinol 1.362 4 7
C6H5O phenoxy radical 1.260 1 7
C5H5NO 3(2H)-Pyridinone 1.225 3 7
C5H5NO 3(6H)-Pyridinone 1.228 3 7
C5H5NO 3(4H)-Pyridinone 1.223 3 7
C5H5NO 2(5H)-Pyridinone 1.219 2 7
C5H5NO 2(3H)-Pyridinone 1.216 2 7
C5H5NO 4(3H)-Pryidinone 1.226 4 7
C5H5NO 4(1H)-Pryidinone 1.239 4 7
C5H5NO 2(1H)-Pyridinone 1.232 2 7
C6H5OH phenol 1.372 1 7
C6H6O 2,5-Cyclohexadienone 1.231 1 7
C6H6O 2,4-Cyclohexadienone 1.228 1 7
HO2CCHNH2CH2OH Serine 1.350 1 2
    1.215 1 3
    1.413 5 6
C5H8O2 Acetylacetone 1.218 2 6
    1.218 3 7
C6H10O cyclohexanone 1.220 1 7
C6H12O Oxepane 1.424 1 2
    1.426 1 7
C3H7OC3H7 di-n-propyl ether 1.420 1 2
    1.420 1 3
C6H4O2 parabenzoquinone 1.227 1 7
    1.227 2 8
C6H5CHO benzaldehyde 1.219 7 8
C6H5OCH3 Anisole 1.369 1 7
    1.421 7 8
C5H9NO2 Proline 1.211 6 7
    1.355 6 8
C6H12O2 Methyl pivalate 1.355 3 6
    1.215 3 7
    1.440 6 8
C3H3N3O3 cyanuric acid 1.214 1 7
    1.214 2 8
    1.214 3 9
C6H5COOH benzoic acid 1.217 7 8
    1.359 7 9
CH3COC6H5 acetophenone 1.224 2 4
C6H12O6 Inositol 1.413 1 7
    1.413 2 8
    1.413 3 9
    1.413 4 10
    1.413 5 11
    1.413 6 12