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Compare Calculated Bonds for O-C

17 01 10 14 40

HSEh1PBE/6-31G*

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


Values greater than 3.00 are in the 3.00 bin. Values less than 1.00 are in the 1.00 bin.

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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 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 line line line line line line
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1.00 1.20 1.40 1.60 1.80 2.00 2.20 2.40 2.60 2.80 3.00
bond lengths (Å)

Summary: (Å)
Average bond length Standard deviation
1.337 0.180

  Species Name Bond Length (Å)
Lowest value HCO+ Formyl cation 1.110
Highest value C3H8O2 Propylene glycol 2.728

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
CO- carbon monoxide anion 1.237 1 2
CO Carbon monoxide 1.135 1 2
CO+ carbon monoxide cation 1.117 1 2
HCO- formyl anion 1.235 1 3
HCO Formyl radical 1.179 1 3
HCO+ Formyl cation 1.110 1 3
COH+ Carbon Monoxide, protonated 1.161 1 2
H2CO- formaldehyde anion 1.296 1 2
H2CO Formaldehyde 1.202 1 2
H2CO+ formaldehyde cation 1.197 1 2
HOCH hydroxycarbene 1.313 1 2
CH3O- methoxy anion 1.305 1 2
CH3O Methoxy radical 1.362 1 2
CH3O+ Methoxy cation 1.302 1 2
CH2OH Hydroxymethyl radical 1.362 1 2
CH2OH+ hydroxymethyl cation 1.247 1 2
CH3OH- Methyl alcohol anion 1.336 1 2
CH3OH Methyl alcohol 1.408 1 2
CH3OH+ Methyl alcohol cation 1.359 1 2
CH3OH2+ Methanol, protonated 1.503 1 2
CO2 Carbon dioxide 1.165 1 3
    1.165 1 2
CO2+ Carbon dioxide cation 1.177 1 2
    1.177 1 2
    1.177 1 3
    1.177 1 3
CCO Dicarbon monoxide 1.167 2 3
NCO isocyanato radical 1.181 2 3
OCS Carbonyl sulfide 1.161 1 2
OCS+ Carbonyl sulfide cation 1.137 1 2
OCSe Carbonyl selenide 1.160 1 2
FCO Carbonyl fluoride 1.174 2 3
FCO+ Carbonyl fluoride cation 1.121 2 3
ClCO carbonyl monochloride 1.164 2 3
HNCO Isocyanic acid 1.170 3 4
HOCN cyanic acid 1.296 2 3
HOCO Hydrocarboxyl radical 1.184 1 3
    1.339 1 2
HOCO+ Hydrocarboxyl cation 1.129 1 3
    1.221 1 2
HCOO formate neutral radical 1.205 1 3
    1.252 1 4
HCO2- formate anion 1.249 1 3
    1.249 1 4
HCCO ketenyl radical 1.178 1 3
HFCO formyl fluoride 1.183 1 2
HFCO+ formyl fluoride cation 1.244 1 2
HCOOH Formic acid 1.339 1 2
    1.201 1 3
C2H2O Oxirene 1.488 1 3
    1.488 1 2
CH2O2 Dioxirane 1.381 1 5
    1.381 1 4
CH2CO Ketene 1.167 2 3
CH2CO+ Ketene cation 1.131 2 3
HCCOH ethynol 1.310 1 3
H2COO dioxymethyl 2.234 2 5
    1.260 1 2
H2COO+ dioxymethyl cation 2.258 2 5
    1.255 1 2
CHONH2 formamide 1.212 1 2
CH3OO- methylperoxy anion 1.365 1 2
CH3OO methylperoxy radical 1.436 1 2
CH3OO+ methylperoxy cation 1.487 1 2
CH3CO- Acetyl anion 1.247 2 3
CH3CO Acetyl radical 1.185 2 3
CH3CO+ acetyl cation 1.130 2 3
CNOH3 1,2-oxaziridine 1.389 1 3
HOCHNH hydroxymethylimine 1.339 1 2
BH3CO Borane carbonyl 1.137 2 3
NaOCH3 Sodium methoxide 1.360 2 3
CH3OCl methyl hypochlorite 1.416 1 3
H2OH2CO water formaldehyde dimer 1.206 3 5
CH3CHO Acetaldehyde 1.207 1 3
C2H4O Ethylene oxide 1.418 1 2
    1.418 1 3
CH2(OH)2 methanediol 1.398 1 3
    1.398 1 2
CH2CHOH ethenol 1.354 2 3
CH3OOH Methyl peroxide 1.407 1 2
H2CONH2+ protonated formamide 1.283 1 2
CH3CH2O Ethoxy radical 1.365 2 3
CH3CHOH 1-hydroxy-ethyl radical 1.370 1 3
CH3CHOH+ acetaldehyde, protonated 1.264 1 3
NH2CH2OH aminomethanol 1.418 2 3
CH2CH2OH 2-hydroxy ethyl radical 1.416 1 2
CH3OCH2 methoxymethyl radical 1.410 1 2
    1.353 1 3
H2OCH3OH water methanol dimer 1.415 3 6
CH3OHH2O methanol water dimer 1.400 2 4
CH3CH2OH Ethanol 1.414 2 3
CH3OCH3 Dimethyl ether 1.400 1 3
    1.400 1 2
C3O Tricarbon monoxide 1.156 3 4
CF2O Carbonic difluoride 1.177 1 2
CCl2O Phosgene 1.179 1 2
C2H2O2 Ethanedial 1.205 1 5
    1.205 2 6
C2H2O2+ Ethanedial cation 1.183 1 5
    1.183 2 6
H2CO3 Carbonic acid 1.335 1 3
    1.335 1 4
    1.207 1 2
CH3COO- acetate anion 1.253 2 6
    1.252 2 7
NH2COOH Carbamic acid 1.212 1 2
    1.355 1 4
CH3ONO Methyl nitrite 1.429 1 2
H3CO3+ carbonic acid, protonated 1.280 1 4
    1.280 1 2
    1.280 1 3
CH3COF Acetyl fluoride 1.187 1 3
CH3COCl Acetyl Chloride 1.185 1 3
CH2ClCHO chloroacetaldehyde 1.203 2 4
H2OHCOOH Water formic acid dimer 2 1.331 5 6
    1.209 3 5
NH2CONH2 Urea 1.217 1 2
NH2CONH2+ Urea cation 1.315 1 2
CH3COOH Acetic acid 1.207 2 3
    1.349 2 7
CH2CHCHO Acrolein 1.211 1 4
C3H4O 2-Propyn-1-ol 1.411 1 4
CH3OCHO methyl formate 1.429 1 2
    1.203 3 4
    1.334 2 3
CHOCH2OH hydroxy acetaldehyde 1.210 2 4
    1.389 1 3
C3H4O Cyclopropanone 1.199 1 2
C3H4O Methylketene 1.168 1 4
C3H4O allenol 1.364 1 4
NH3COOH+ protonated Carbamic acid 1.306 1 4
    1.180 1 2
C2H4O2 1,3-dioxetane 1.418 1 3
    1.418 1 4
    1.418 2 3
    1.418 2 4
NH2COOH2+ Carbamic acid, O-protonated 1.290 1 4
    1.297 1 2
CH3CONH2 Acetamide 1.218 2 4
HCONHCH3 N-methylformamide 1.217 1 2
CH3COCH2 Acetonyl radical 1.233 1 2
C2H5OO ethylperoxy radical 1.449 2 3
CH5N2O+ urea, N-protonated 1.186 1 2
H2NCOHNH2+ urea, protonated 1.307 1 2
CH2ClCH2OH 2-Chloroethanol 1.411 1 4
CH3COCH3- acetone anion 1.296 1 2
CH3COCH3 Acetone 1.212 1 2
C3H6O Propylene oxide 1.441 1 8
    1.423 1 6
C3H6O 2-Propen-1-ol 1.416 1 4
C2H6O2 1,2-Ethanediol 1.416 2 3
    1.416 1 4
CH3CH2CHO Propanal 1.208 3 4
C3H6O Oxetane 1.435 1 4
    1.435 1 4
    1.435 1 3
    1.435 1 3
CH3OOCH3 dimethylperoxide 1.403 1 3
    1.403 2 4
C3H5OH Cyclopropanol 1.394 1 4
C3H6O Acetone enol 1.362 2 4
CH2ClCH2OH2+ 2-chloroethanol, protonated 1.535 1 4
HOCH2CH2NH2 monoethanolamine 1.402 3 4
H2OCH3OCH3 water dimethylether dimer 1.405 3 5
    1.409 3 4
CH3CHOHCH3 Isopropyl alcohol 1.421 1 4
C3H7OH 1-Propanol 1.414 3 4
CH3OC2H5 Ethane, methoxy- 1.400 1 2
    1.406 2 3
C3O2 Carbon suboxide 1.166 2 4
    1.166 3 5
C3O2+ Carbon suboxide cation 1.144 2 4
    1.144 3 5
BeCO3 Beryllium Carbonate 1.389 1 4
    1.189 1 2
    1.389 1 5
MgCO3 Magnesium Carbonate 1.206 1 2
    1.369 1 5
    1.369 1 4
CaCO3 Calcium Carbonate 1.355 1 4
    1.217 1 2
    1.355 1 5
CF3OH trifluoromethanol 1.345 1 2
CHOCOOH oxo acetic acid 1.208 1 3
    1.330 2 5
    1.202 2 4
C3H2O2 Propiolic acid 1.207 1 5
    1.343 1 4
CHCl2CHO dichloroacetaldehyde 1.200 2 6
C3H3NO Isoxazole 1.338 2 5
C3H3NO Oxazole 1.363 1 5
    1.350 1 2
CH3NO3 Methyl nitrate 1.427 4 5
C3H4O2 β–Propiolactone 1.189 2 3
    1.362 1 2
    1.452 1 7
C3H4O2 Methyl glyoxal 1.205 1 4
    1.212 2 5
C3H4O2 2-Propenoic acid 1.210 3 4
    1.351 1 4
HOCH2COOH Hydroxyacetic acid 1.393 1 5
    1.337 2 3
    1.210 2 4
C4H4O Furan 1.355 1 3
    1.355 1 2
C2H4O3 trioxolane124 2.172 2 4
    2.172 3 5
    1.406 1 2
    1.406 1 3
C3H4O2 propanedial 1.207 2 4
    1.204 3 5
C2H4O3 1,2,3-trioxolane 1.418 2 4
    1.418 3 5
C3H4O2 propenalol 1.240 2 4
    1.313 3 5
HOCHCCHOH allenediol 1.361 2 4
    1.361 3 5
H2NCH2COOH Glycine 1.346 1 3
    1.208 1 2
CH2CHCONH2 Acrylamide 1.218 2 4
CH3OCH2CN Methoxyacetonitrile 1.412 1 2
    1.395 2 3
C3H5ClO Oxirane, (chloromethyl)- 1.424 4 5
    1.420 3 5
CH3CH2COOH Propanoic Acid 1.350 1 4
    1.208 1 5
CH3COOCH3 methyl acetate 1.346 2 4
    1.207 2 3
    1.425 4 5
CH2CHOCHCH2 Vinyl ether 1.361 1 2
    1.366 1 3
C2H6N2O Urea, methyl- 1.225 7 11
C3H6O2 1,3-Dioxolane 1.406 1 4
    1.406 1 5
    1.413 2 4
    1.413 3 5
C4H6O Cyclobutanone 1.200 1 2
C4H6O Furan, 2,3-dihydro- 1.387 4 5
    1.488 5 11
C4H6O Furan, 2,5-dihydro- 1.417 1 2
    1.417 1 5
CHOCHCHCH3 2-Butenal 1.284 4 5
C4H6O cis-2-butenal 1.214 1 5
C3H7NO dimethylformamide 1.216 1 2
C3H7NO Propanamide 2.261 4 5
C3H8O2 Propylene glycol 2.728 1 8
    2.391 3 5
CHOCH(CH3)CH3 Propanal, 2-methyl- 1.221 11 13
CH3COCH2CH3 2-Butanone 1.213 2 5
C3H8O2 Methane, dimethoxy- 1.386 1 5
    1.386 1 4
    1.402 4 6
    1.402 5 7
C2H3OC2H5 Ethene, ethoxy- 1.352 4 6
    1.429 6 7
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1.428 1 5
    1.356 5 10
CHOCH2CH2CH3 Butanal 1.219 11 13
C3H8O2 1,3-Propanediol 1.411 3 7
    1.424 2 6
C4H8O Cyclobutanol 1.399 1 5
C3H8O2 Hydroperoxide, 1-methylethyl 1.429 3 12
C4H10O Ethoxy ethane 1.406 1 2
    1.406 1 3
C4H10O 1-Butanol 1.414 1 5
C4H10O Ethanol, 1,1-dimethyl- 2.175 1 15
C4H10O 1-Propanol, 2-methyl- 1.413 2 5
C4H10O Propane, 2-methoxy- 1.427 1 5
    1.441 5 14
C4H10O 2-Butanol, (.+/-.)- 1.422 1 6
C2O4-- oxalate anion 1.264 1 3
    1.264 1 4
    1.264 2 5
    1.264 2 6
Na2CO3 Sodium Carbonate 1.275 1 4
    1.351 1 2
    1.275 1 3
CF3OF Trifluoromethylhypofluorite 1.385 1 2
ClCOClCO Oxalyl chloride 1.185 2 4
    1.185 1 3
CF3CHO trifluoroacetaldehyde 1.198 2 3
CCl3CHO trichloroacetaldehyde 1.194 2 3
C2H2O4 Oxalic Acid 1.207 1 5
    1.318 1 3
    1.207 2 6
    1.318 2 4
CF3COOH trifluoroacetic acid 1.333 2 3
    1.199 2 4
C2H3NO3 Oxamic acid 1.211 2 3
    1.209 1 4
    1.325 1 5
C4H3ClO Furan, 2-chloro 1.348 1 5
    1.361 4 5
C2H4CO3 Ethylene carbonate 1.387 1 4
    1.185 1 2
    1.387 1 3
    1.387 4 6
    1.387 3 5
C2H4N2O2 Oxalamide 1.222 1 3
    1.222 2 4
C4H4O2 2-Oxetanone, 4-methylene- 1.209 5 6
    1.353 4 5
    1.360 4 10
C2H4O4 Formic acid dimer 1.213 2 4
    1.313 2 6
    1.213 1 3
    1.313 1 5
C2H5NO3 Nitric acid, ethyl ester 1.439 2 5
C4H5NO Isoxazole, 5-methyl- 1.352 5 6
C4H5NO 3-Methylisoxazole 1.349 5 6
C3H5ClO2 Carbonochloridic acid, ethyl ester 1.442 1 4
    1.345 1 11
    1.205 9 11
C4H6O2 2-Propenoic acid, methyl ester 1.430 4 5
    1.349 5 7
    1.225 6 7
C4H6O2 γ–Butyrolactone 1.441 9 12
    1.343 11 12
    1.215 10 11
C4H6O2 Crotonic Acid 1.353 1 5
    1.212 1 6
C3H6O3 1,3,5-Trioxane 1.402 1 5
    1.402 1 4
    1.402 3 5
    1.402 3 6
    1.402 2 4
    1.402 2 6
C4H6O2 2,3-Butanedione 1.212 2 6
    1.212 1 5
C5H6O 2-methylfuran 1.361 1 2
    1.357 1 3
C5H6O 3-Methylfuran 1.354 1 3
    1.357 1 2
C2H6O3S Sulfurous acid, dimethyl ester 1.451 4 6
    1.450 3 5
C4H6OS Dihydro-3-(2H)-thiophenone 1.221 1 11
C4H6OS Dihydro-2-(3H)-thiophenone 1.219 10 11
HCONH2CN2H4 formamide aminomethanimine dimer 1.228 4 5
NH2COOC2H5 Urethane 1.433 5 8
    1.217 12 13
    1.349 8 12
C4H7NO Methacrylamide 1.232 11 12
NH2CH2CH2COOH β–alanine 1.336 4 5
    1.204 4 6
CH3NHCH2COOH Sarcosine 1.202 4 6
    1.334 4 5
CH3CH(CH3)ONO Isopropyl nitrite 1.443 2 11
C3H7ONO Propyl nitrite 1.437 3 4
C4H7NO 2-Pyrrolidinone 1.213 2 6
C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1.433 2 5
    1.359 5 6
C4H7NO Ethoxyacetonitrile 1.415 2 3
    1.397 3 4
C3H8O3 1,2,3-Propanetriol 1.419 3 12
    1.419 5 14
    1.423 8 10
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1.221 1 2
C5H8O 2H-Pyran, 3,4-dihydro- 1.351 2 14
    1.431 13 14
C5H8O Cyclopentanone 1.207 1 2
C4H8O2 1,4-Dioxane 1.418 2 6
    1.418 3 5
    1.418 1 6
    1.418 4 5
C4H8O2 Ethyl acetate 1.208 2 4
    1.345 2 3
    1.434 3 5
C4H8O2 1,3-Dioxolane, 2-methyl- 1.415 5 7
    1.403 5 8
    1.415 7 12
    1.409 8 9
C4H8O2 1,3-Dioxane 1.394 1 2
    1.394 1 3
    1.410 2 4
    1.410 3 5
N(CH3)2CONH2 Urea, N,N-dimethyl- 1.224 2 3
NH2CONHC2H5 Urea, ethyl- 1.227 13 14
C5H8O Methyl cyclopropyl ketone 1.217 1 2
C4H8O2 Ethene, 1,1-dimethoxy- 1.345 2 6
    1.345 2 5
    1.408 5 7
    1.408 6 8
C5H8O Furan, 2,3-dihydro-5-methyl- 1.436 1 4
    1.362 4 14
C4H8OS s-Ethyl thioacetate 1.236 1 2
C4H8O2 Butanoic acid 1.208 1 6
    1.351 1 5
C4H9NO Butanamide 1.225 14 15
C4H9NO Propanamide, 2-methyl- 1.218 13 14
C4H9ClO 1-Chloro-2-ethoxyethane 1.414 3 6
    1.421 5 6
C5H10O 2-methylbutyraldehyde 1.207 1 6
C5H10O 3-Pentanone 1.213 1 2
C5H10O Cyclopentanol 1.420 14 16
C5H10O 2-Pentanone 1.213 4 6
C4H10O2 1,3-Butanediol 1.424 3 14
    1.423 1 9
C5H10O Pentanal 1.206 1 6
C4H10O2 1,4-Butanediol 2.572 1 3
    2.573 2 4
C4H10O2 Ethane, 1,2-dimethoxy- 1.416 2 6
    1.417 2 3
    1.417 1 4
    1.416 1 5
C5H10O 2H-Pyran, tetrahydro- 1.415 1 7
    1.415 1 8
C4H10O2 1,1-Dimethoxyethane 1.445 1 5
    1.434 1 3
    1.434 2 4
    1.445 2 5
C5H10O 2-Butanone, 3-methyl- 1.212 1 2
C5H10O Oxetane, 3,3-dimethyl- 1.430 10 16
    1.430 11 16
C5H12O 1-Pentanol 1.420 1 3
C5H12O 1-Butanol, 3-methyl- 1.422 14 16
C5H12O 1-Butanol, 2-methyl- 1.422 5 7
C5H12O 3-Pentanol 1.421 1 6
C5H12O 2-Butanol, 3-methyl- 1.422 9 11
C5H12O Butane, 1-methoxy- 1.400 3 4
    1.406 4 5
C5H12O Propane, 1-ethoxy- 1.406 5 8
    1.405 8 9
C5H12O Propane, 2-methoxy-2-methyl- 1.441 1 2
    1.428 1 4
C5H12O 2-Pentanol 1.421 5 7
CF3COF trifluoroacetyl fluoride 1.181 2 3
CF3COO- trifluoro acetate anion 1.242 2 6
    1.244 2 7
C5H4O2 4-Cyclopentene-1,3-dione 1.209 2 6
    1.209 3 7
C5H4O2 furfural 1.299 6 7
    1.399 1 2
    1.414 1 4
C5H5NO 3-Pyridinol 1.354 3 7
C5H5NO 2-Pyridinol 1.344 2 7
C5H5NO 4-Pyridinol 1.349 4 7
C6H5O phenoxy radical 1.253 1 7
C5H5NO 3(2H)-Pyridinone 1.215 3 7
C5H5NO 3(6H)-Pyridinone 1.216 3 7
C5H5NO 3(4H)-Pyridinone 1.212 3 7
C5H5NO 2(5H)-Pyridinone 1.209 2 7
C5H5NO 2(3H)-Pyridinone 1.201 2 7
C5H5NO 4(3H)-Pryidinone 1.214 4 7
C5H5NO 4(1H)-Pryidinone 1.226 4 7
C5H5NO 2(1H)-Pyridinone 1.221 2 7
C6H5OH phenol 1.364 1 7
C6H6O 2,5-Cyclohexadienone 1.223 1 7
HO2CCHNH2CH2OH Serine 1.343 1 2
    1.211 1 3
    1.401 5 6
C5H8O2 Acetylacetone 1.212 3 7
    1.212 2 6
C6H10O cyclohexanone 1.213 1 7
C3H7OC3H7 di-n-propyl ether 1.407 1 3
    1.407 1 2
C6H4O2 parabenzoquinone 1.220 2 8
    1.220 1 7
C6H5CHO benzaldehyde 1.212 7 8
C6H5OCH3 Anisole 1.354 1 7
    1.406 7 8
C5H9NO2 Proline 1.347 6 8
    1.207 6 7
C3H3N3O3 cyanuric acid 1.208 1 7
    1.208 3 9
    1.208 2 8
C6H5COOH benzoic acid 1.353 7 9
    1.217 7 8
CH3COC6H5 acetophenone 1.217 2 4
C6H12O6 Inositol 1.401 2 8
    1.401 3 9
    1.401 6 12
    1.401 1 7
    1.401 4 10
    1.401 5 11