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Compare Calculated Bonds for O-C

17 01 10 14 40

HF/6-311+G(3df,2p)

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
1.311 0.128

  Species Name Bond Length (Å)
Lowest value CO Carbon monoxide 1.103
Highest value H2COO dioxymethyl 2.231

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
CO- carbon monoxide anion 1.143 1 2
CO Carbon monoxide 1.103 1 2
HCO- formyl anion 1.212 1 3
HCO Formyl radical 1.149 1 3
H2CO- formaldehyde anion 1.271 1 2
H2CO Formaldehyde 1.177 1 2
CH3O- methoxy anion 1.323 1 2
CH3O Methoxy radical 1.376 1 2
CH2OH Hydroxymethyl radical 1.352 1 2
CH2OH+ hydroxymethyl cation 1.226 1 2
CH3OH Methyl alcohol 1.397 1 2
CO2 Carbon dioxide 1.135 1 2
    1.135 1 3
CCO Dicarbon monoxide 1.128 2 3
OCS Carbonyl sulfide 1.123 1 2
OCSe Carbonyl selenide 1.117 1 2
HNCO Isocyanic acid 1.137 3 4
HOCN cyanic acid 1.280 2 3
HOCO Hydrocarboxyl radical 1.314 1 2
    1.152 1 3
HCCO ketenyl radical 1.144 1 3
HFCO formyl fluoride 1.156 1 2
HCOOH Formic acid 1.318 1 2
    1.175 1 3
CH2O2 Dioxirane 1.352 1 4
    1.352 1 5
CH2CO Ketene 1.134 2 3
HCCOH ethynol 1.295 1 3
H2COO dioxymethyl 2.231 2 5
    1.195 1 2
H2COO+ dioxymethyl cation 2.201 2 5
    1.225 1 2
CHONH2 formamide 1.186 1 2
CH3OO methylperoxy radical 1.413 1 2
CH3CO Acetyl radical 1.155 2 3
CH3CHO Acetaldehyde 1.181 1 3
C2H4O Ethylene oxide 1.397 1 2
    1.397 1 3
CH2CHOH ethenol 1.341 2 3
CH3OOH Methyl peroxide 1.395 1 2
NH2CH2OH aminomethanol 1.401 2 3
H2OCH3OH water methanol dimer 1.403 3 6
CH3OHH2O methanol water dimer 1.393 2 4
CH3CH2OH Ethanol 1.402 2 3
CH3OCH3 Dimethyl ether 1.388 1 2
    1.388 1 3
CF2O Carbonic difluoride 1.150 1 2
CCl2O Phosgene 1.152 1 2
C2H2O2 Ethanedial 1.176 1 5
    1.176 2 6
CH3ONO Methyl nitrite 1.418 1 2
CH3COF Acetyl fluoride 1.161 1 3
CH3COCl Acetyl Chloride 1.160 1 3
HCOOHH2O Formic acid water dimer 1.183 4 5
    1.306 2 4
H2OHCOOH Water formic acid dimer 1 1.175 6 7
    1.325 3 6
H2OHCOOH Water formic acid dimer 2 1.313 5 6
    1.180 3 5
NH2CONH2 Urea 1.192 1 2
CH3COOH Acetic acid 1.181 2 3
    1.327 2 7
CH2CHCHO Acrolein 1.182 1 4
C3H4O 2-Propyn-1-ol 1.396 1 4
CH3OCHO methyl formate 1.416 1 2
    1.177 3 4
    1.310 2 3
CHOCH2OH hydroxy acetaldehyde 1.379 1 3
    1.181 2 4
C3H4O Cyclopropanone 1.171 1 2
C3H4O Methylketene 1.138 1 4
C3H4O allenol 1.351 1 4
CH3CONH2 Acetamide 1.192 2 4
CH3COCH3 Acetone 1.186 1 2
C3H6O Propylene oxide 1.399 1 6
    1.400 1 8
C2H6O2 1,2-Ethanediol 1.400 2 3
    1.400 1 4
CH3CH2CHO Propanal 1.181 3 4
C3H6O Acetone enol 1.348 2 4
H2OCH3OCH3 water dimethylether dimer 1.392 3 4
    1.392 3 5
CH3CHOHCH3 Isopropyl alcohol 1.406 1 4
C3O2 Carbon suboxide 1.127 2 4
    1.127 3 5
C3H3NO Isoxazole 1.315 2 5
CH3NO3 Methyl nitrate 1.424 4 5
C3H4O2 β–Propiolactone 1.165 2 3
    1.435 1 7
    1.339 1 2
C3H4O2 2-Propenoic acid 1.326 1 4
    1.183 3 4
C4H4O Furan 1.339 1 2
    1.339 1 3
C3H4O2 propanedial 1.180 2 4
    1.179 3 5
C3H4O2 propenalol 1.199 2 4
    1.306 3 5
H2NCH2COOH Glycine 1.180 1 2
    1.326 1 3
CH2CHCONH2 Acrylamide 1.193 2 4
CH3OCH2CN Methoxyacetonitrile 1.399 1 2
    1.375 2 3
C3H5ClO Oxirane, (chloromethyl)- 1.395 3 5
    1.402 4 5
CH3COOCH3 methyl acetate 1.182 2 3
    1.321 2 4
    1.413 4 5
CH2CHOCHCH2 Vinyl ether 1.346 1 2
    1.346 1 3
C2H6N2O Urea, methyl- 1.197 7 11
C3H6O2 1,3-Dioxolane 1.404 2 4
    1.394 1 4
    1.384 1 5
    1.398 3 5
C4H6O Cyclobutanone 1.174 1 2
C4H6O Furan, 2,3-dihydro- 1.346 4 5
    1.422 5 11
C4H6O Furan, 2,5-dihydro- 1.404 1 2
    1.404 1 5
CHOCHCHCH3 2-Butenal 1.184 4 5
C4H6O cis-2-butenal 1.185 1 5
C3H7NO Propanamide 1.192 4 5
C3H8O2 Propylene glycol 1.404 3 5
    1.398 1 8
CHOCH(CH3)CH3 Propanal, 2-methyl- 1.181 11 13
CH3COCH2CH3 2-Butanone 1.186 2 5
C3H8O2 Methane, dimethoxy- 1.377 1 4
    1.377 1 5
    1.396 4 6
    1.396 5 7
C2H3OC2H5 Ethene, ethoxy- 1.339 4 6
    1.403 6 7
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1.398 1 5
    1.355 5 10
CHOCH2CH2CH3 Butanal 1.181 11 13
C3H8O2 1,3-Propanediol 1.401 2 6
    1.401 3 7
C4H8O Cyclobutanol 1.387 1 5
C3H8O2 Hydroperoxide, 1-methylethyl 1.410 3 12
C4H10O Ethoxy ethane 1.392 1 2
    1.392 1 3
C4H10O Ethanol, 1,1-dimethyl- 1.413 1 15
C4H10O Propane, 2-methoxy- 1.390 1 5
    1.405 5 14
C4H10O 2-Butanol, (.+/-.)- 1.406 1 6
C2H3NO3 Oxamic acid 1.183 2 3
    1.180 1 4
    1.305 1 5
C2H4N2O2 Oxalamide 1.192 1 3
    1.192 2 4
C4H4O2 2-Oxetanone, 4-methylene- 1.161 5 6
    1.383 4 10
    1.355 4 5
C4H5NO Isoxazole, 5-methyl- 1.318 5 6
C4H5NO 3-Methylisoxazole 1.313 5 6
C3H5ClO2 Carbonochloridic acid, ethyl ester 1.428 1 4
    1.161 9 11
    1.297 1 11
C4H6O2 2-Propenoic acid, methyl ester 1.413 4 5
    1.318 5 7
    1.183 6 7
C4H6O2 γ–Butyrolactone 1.330 11 12
    1.416 9 12
    1.174 10 11
C3H6O3 1,3,5-Trioxane 1.384 2 4
    1.384 1 4
    1.384 1 5
    1.384 3 5
    1.384 3 6
    1.384 2 6
C2H6O3S Sulfurous acid, dimethyl ester 1.415 3 5
    1.425 4 6
C4H6OS Dihydro-3-(2H)-thiophenone 1.180 1 11
C4H6OS Dihydro-2-(3H)-thiophenone 1.175 10 11
C4H6OS 4,5-dihydrothiophene-3-ol 1.346 3 6
C4H6OS 2,5-dihydrothiophene-3-ol 1.342 3 6
C4H6OS 4,5-dihydrothiophene-2-ol 1.335 2 6
C4H6OS 2,3-dihydrothiophene-2-ol 1.381 2 6
HCONH2CN2H4 formamide aminomethanimine dimer 1.197 4 5
NH2COOC2H5 Urethane 1.411 5 8
    1.183 12 13
    1.324 8 12
CH3CH(NH2)COOH Alanine 1.316 4 5
    1.178 4 6
C4H7NO Methacrylamide 1.193 11 12
NH2CH2CH2COOH β–alanine 1.319 4 5
    1.179 4 6
CH3NHCH2COOH Sarcosine 1.318 4 5
    1.177 4 6
CH3CH(CH3)ONO Isopropyl nitrite 1.429 2 11
C4H7NO 2-Pyrrolidinone 1.190 2 6
C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1.419 2 5
    1.340 5 6
C3H8O3 1,2,3-Propanetriol 1.401 8 10
    1.406 3 12
    1.397 5 14
C5H8O 2H-Pyran, 3,4-dihydro- 1.407 13 14
    1.343 2 14
C4H8O2 1,4-Dioxane 1.398 3 5
    1.398 4 5
    1.398 2 6
    1.398 1 6
C4H8O2 1,3-Dioxolane, 2-methyl- 1.396 5 7
    1.387 5 8
    1.396 8 9
    1.402 7 12
N(CH3)2CONH2 Urea, N,N-dimethyl- 1.198 2 3
NH2CONHC2H5 Urea, ethyl- 1.197 13 14
C4H8O2 Ethene, 1,1-dimethoxy- 1.323 2 5
    1.323 2 6
    1.398 5 7
    1.398 6 8
C5H8O Furan, 2,3-dihydro-5-methyl- 1.420 1 4
    1.352 4 14
C4H8OS s-Ethyl thioacetate 1.180 1 2
C4H9NO Butanamide 1.192 14 15
C4H9NO Propanamide, 2-methyl- 1.194 13 14
C4H9ClO 1-Chloro-2-ethoxyethane 1.396 5 6
    1.388 3 6
C5H10O 3-Pentanone 1.186 1 2
C5H10O Cyclopentanol 1.399 14 16
C5H10O 2-Pentanone 1.186 4 6
C4H10O2 1,3-Butanediol 1.408 1 9
    1.404 3 14
C5H10O Pentanal 1.181 1 6
C4H10O2 1,4-Butanediol 1.402 1 3
    1.402 2 4
C4H10O2 Ethane, 1,2-dimethoxy- 1.388 2 3
    1.388 1 4
    1.390 1 5
    1.390 2 6
C5H10O 2H-Pyran, tetrahydro- 1.397 1 7
    1.397 1 8
C4H10O2 1,1-Dimethoxyethane 1.390 1 3
    1.390 2 4
    1.382 2 5
    1.382 1 5
C5H10O 2-Butanone, 3-methyl- 1.187 1 2
C5H10O Oxetane, 3,3-dimethyl- 1.414 11 16
    1.414 10 16
C5H12O 1-Pentanol 1.402 1 3
C5H12O 1-Butanol, 3-methyl- 1.404 14 16
C5H12O 1-Butanol, 2-methyl- 1.403 5 7
C5H12O 2-Butanol, 3-methyl- 1.408 9 11
C5H12O Butane, 1-methoxy- 1.387 3 4
    1.392 4 5
C5H12O Propane, 1-ethoxy- 1.392 5 8
    1.391 8 9
C5H12O Propane, 2-methoxy-2-methyl- 1.413 1 2
    1.389 1 4
C5H12O 2-Pentanol 1.407 5 7
C5H5NO 3-Pyridinol 1.347 3 7
C5H5NO 2-Pyridinol 1.331 2 7
C5H5NO 4-Pyridinol 1.336 4 7
C5H5NO 3(2H)-Pyridinone 1.188 3 7
C5H5NO 3(6H)-Pyridinone 1.188 3 7
C5H5NO 3(4H)-Pyridinone 1.185 3 7
C5H5NO 2(5H)-Pyridinone 1.182 2 7
C5H5NO 2(3H)-Pyridinone 1.180 2 7
C5H5NO 4(3H)-Pryidinone 1.189 4 7
C5H5NO 4(1H)-Pryidinone 1.200 4 7
C5H5NO 2(1H)-Pyridinone 1.198 2 7
C6H5OH phenol 1.348 1 7
C6H6O 2,4-Cyclohexadienone 1.190 1 7
C6H10O cyclohexanone 1.186 1 7
C6H5CHO benzaldehyde 1.183 7 8
C6H5OCH3 Anisole 1.343 1 7
    1.395 7 8
C6H5COOH benzoic acid 1.183 7 8
    1.326 7 9