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Compare Calculated Bonds for C-O

17 01 10 14 40

B3LYPultrafine/cc-pVTZ

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
1.310 0.130

  Species Name Bond Length (Å)
Lowest value HCO+ Formyl cation 1.102
Highest value H2COO+ dioxymethyl cation 2.269

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
CO- carbon monoxide anion 1.223 1 2
CO Carbon monoxide 1.126 1 2
CO+ carbon monoxide cation 1.110 1 2
HCO- formyl anion 1.224 1 3
HCO Formyl radical 1.173 1 3
HCO+ Formyl cation 1.102 1 3
COH+ Carbon Monoxide, protonated 1.155 1 2
H2CO- formaldehyde anion 1.294 1 2
H2CO Formaldehyde 1.199 1 2
H2CO+ formaldehyde cation 1.188 1 2
HOCH hydroxycarbene 1.311 1 2
CH3O- methoxy anion 1.312 1 2
CH3O+ Methoxy cation 1.294 1 2
CH2OH Hydroxymethyl radical 1.365 1 2
CH2OH+ hydroxymethyl cation 1.245 1 2
CH3OH- Methyl alcohol anion 1.414 1 2
CH3OH Methyl alcohol 1.420 1 2
CH3OH+ Methyl alcohol cation 1.356 1 2
CO2 Carbon dioxide 1.160 1 2
    1.160 1 3
CO2+ Carbon dioxide cation 1.172 1 2
    1.172 1 3
CCO Dicarbon monoxide 1.162 2 3
NCO isocyanato radical 1.176 2 3
OCS Carbonyl sulfide 1.156 1 2
OCSe Carbonyl selenide 1.153 1 2
FCO Carbonyl fluoride 1.167 2 3
FCO+ Carbonyl fluoride cation 1.115 2 3
ClCO carbonyl monochloride 1.154 2 3
HNCO Isocyanic acid 1.166 3 4
HOCN cyanic acid 1.296 2 3
HOCO Hydrocarboxyl radical 1.343 1 2
    1.178 1 3
HCOO formate neutral radical 1.250 1 3
    1.251 1 4
HCCO ketenyl radical 1.172 1 3
HFCO+ formyl fluoride cation 1.238 1 2
HCOOH Formic acid 1.345 1 2
    1.197 1 3
C2H2O Oxirene 1.499 1 2
    1.499 1 3
CH2O2 Dioxirane 1.387 1 4
    1.387 1 5
CH2CO Ketene 1.160 2 3
HCCOH ethynol 1.309 1 3
H2COO Dioxymethyl radical 2.246 2 5
    1.256 1 2
H2COO+ dioxymethyl cation 2.269 2 5
    1.253 1 2
CHONH2 formamide 1.209 1 2
CH3OO methylperoxy radical 1.446 1 2
CH3CO Acetyl radical 1.179 2 3
CNOH3 1,2-oxaziridine 1.396 1 3
HOCHNH hydroxymethylimine 1.345 1 2
BH3CO Borane carbonyl 1.130 2 3
CH2COH+ ketene, protonated 1.224 2 3
NaOCH3 Sodium methoxide 1.373 2 3
CH2FOH fluoromethanol 1.379 1 3
CH3CHO Acetaldehyde 1.204 1 3
CH3CHO+ acetaldehyde cation 1.197 1 3
C2H4O Ethylene oxide 1.428 1 2
    1.428 1 3
C2H4O+ ethylene oxide cation 1.467 1 2
    1.467 1 3
CH2(OH)2 methanediol 1.407 1 2
    1.407 1 3
CH2CHOH ethenol 1.360 2 3
CH3OOH Methyl peroxide 1.415 1 2
H2CONH2+ protonated formamide 1.284 1 2
NH2CHOH+ Formamide, O-protonated 1.284 1 2
CH3CHOH 1-hydroxy-ethyl radical 1.375 1 3
CH3CHOH+ acetaldehyde, protonated 1.264 1 3
NH2CH2OH aminomethanol 1.431 2 3
CH3CH2OH Ethanol 1.427 2 3
CH3OCH3 Dimethyl ether 1.410 1 2
    1.410 1 3
C3O Tricarbon monoxide 1.149 3 4
CF2O Carbonic difluoride 1.171 1 2
CF2O+ Carbonic difluoride cation 1.266 1 2
CCl2O Phosgene 1.173 1 2
C2H2O2 Ethanedial 1.202 1 5
    1.202 2 6
C3H2O Propadienal 1.168 3 4
HOCH2CN cyanomethanol 1.412 1 3
NH2COOH Carbamic acid 1.208 1 2
    1.362 1 4
CH3NCO methylisocyante 1.173 3 4
CH3ONO Methyl nitrite 1.436 1 2
CH3COF Acetyl fluoride 1.182 1 3
CH3COCl Acetyl Chloride 1.179 1 3
NH2CONH2 Urea 1.214 1 2
CH3COOH Acetic acid 1.203 2 3
    1.356 2 7
CH2CHCHO Acrolein 1.208 1 4
CH3OCHO methyl formate 1.199 3 4
    1.441 1 2
    1.339 2 3
CHOCH2OH hydroxy acetaldehyde 1.398 1 3
    1.206 2 4
C3H4O Cyclopropanone 1.195 1 2
C3H4O Methylketene 1.161 1 4
NH3COOH+ protonated Carbamic acid 1.174 1 2
    1.308 1 4
NH2COOH2+ Carbamic acid, O-protonated 1.299 1 2
    1.292 1 4
CH3CONH2 Acetamide 1.215 2 4
HCONHCH3 N-methylformamide 1.217 1 2
CH3COCH2 Acetonyl radical 1.233 1 2
CH5N2O+ urea, N-protonated 1.180 1 2
CH3C(OH)=NH Ethaninidic acid 1.355 1 4
H2NCOHNH2+ urea, protonated 1.309 1 2
CH2FCH2OH 2-fluoroethanol 1.417 1 3
CH2ClCH2OH 2-Chloroethanol 1.423 1 4
CH3COCH3- acetone anion 1.289 1 2
CH3COCH3 Acetone 1.209 1 2
C3H6O 2-Propen-1-ol 1.428 1 4
C2H6O2 1,2-Ethanediol 1.423 2 3
    1.423 1 4
CH3CH2CHO Propanal 1.204 3 4
C3H6O Oxetane 1.447 1 3
    1.447 1 4
C3H5OH Cyclopropanol 1.404 1 4
C3H6O Acetone enol 1.369 2 4
CH2ClCH2OH2+ 2-chloroethanol, protonated 1.568 1 4
HOCH2CH2NH2 monoethanolamine 1.415 3 4
C3H7OH 1-Propanol 1.427 3 4
CH3OC2H5 Ethane, methoxy- 1.409 1 2
    1.416 2 3
C3O2 Carbon suboxide 1.160 2 4
    1.160 3 5
BeCO3 Beryllium Carbonate 1.183 1 2
    1.397 1 4
    1.397 1 5
MgCO3 Magnesium Carbonate 1.202 1 2
    1.373 1 4
    1.373 1 5
CF3OH trifluoromethanol 1.348 1 2
C3H2O2 Propiolic acid 1.349 1 4
    1.203 1 5
CHOOCHO diformyl ether 1.185 2 4
    1.185 3 5
    1.376 1 2
    1.376 1 3
CHCl2CHO dichloroacetaldehyde 1.193 2 6
C3H3NO Isoxazole 1.341 3 5
C3H3NO Oxazole 1.354 1 2
    1.369 1 5
CH3NO3 Methyl nitrate 1.436 4 5
C3H4O2 β–Propiolactone 1.185 2 3
    1.460 1 7
    1.365 1 2
C3H4O2 Methyl glyoxal 1.201 1 4
    1.209 2 5
C4H4O Furan 1.361 1 2
    1.361 1 3
CH3COCCH 3-butyn-2-one 1.210 2 3
C2H4O3 1,2,3-trioxolane 1.424 2 4
    1.424 3 5
HOCHCCHOH allenediol 1.369 2 4
    1.369 3 5
CH2CHCONH2 Acrylamide 1.215 2 4
CH3OCH2CN Methoxyacetonitrile 1.422 1 2
    1.403 2 3
CH3CH2COOH Propanoic Acid 1.356 1 4
    1.204 1 5
CH3COOCH3 methyl acetate 1.204 2 3
    1.350 2 4
    1.437 4 5
CH2CHOCHCH2 Vinyl ether 1.365 1 2
    1.365 1 3
HCOOC2H5 Ethyl formate 1.450 2 3
    1.200 4 5
    1.338 3 4
C2H6N2O Urea, methyl- 1.217 7 11
C3H6O2 1,3-Dioxolane 1.420 2 4
    1.413 1 4
    1.413 1 5
    1.420 3 5
C4H6O Cyclobutanone 1.193 1 2
CHOCHCHCH3 2-Butenal 1.206 4 5
CHOCH(CH3)CH3 Propanal, 2-methyl- 1.201 11 13
CH3COCH2CH3 2-Butanone 1.206 2 5
C3H8O2 1,3-Propanediol 1.434 2 6
    1.420 3 7
C4H8O Cyclobutanol 1.409 1 5
C4H10O Ethoxy ethane 1.416 1 2
    1.416 1 3
C4H10O 1-Butanol 1.427 1 5
C4H10O Ethanol, 1,1-dimethyl- 1.432 1 15
C4H10O Methyl propyl ether 1.409 1 2
    1.415 2 3
Na2CO3 Sodium Carbonate 1.355 1 2
    1.275 1 3
    1.275 1 4
CF3OF Trifluoromethylhypofluorite 1.394 1 2
ClCOClCO Oxalyl chloride 1.179 1 3
    1.179 2 4
C2H2O4 Oxalic Acid 1.324 1 3
    1.324 2 4
    1.202 1 5
    1.202 2 6
C3H2O3 vinylene carbonate 1.185 1 2
    1.371 1 3
    1.371 1 4
    1.382 3 5
    1.382 4 6
CF3COOH trifluoroacetic acid 1.337 2 3
    1.194 2 4
C2H3NO3 Oxamic acid 1.207 2 3
    1.205 1 4
    1.328 1 5
C4H3ClO Furan, 2-chloro 1.369 4 5
    1.353 1 5
C2H4CO3 Ethylene carbonate 1.180 1 2
    1.394 1 3
    1.394 1 4
    1.394 3 5
    1.394 4 6
C2H4O4 Formic acid dimer 1.218 1 3
    1.218 2 4
    1.309 1 5
    1.309 2 6
C2H5NO3 Nitric acid, ethyl ester 1.449 2 5
C4H6O2 γ–Butyrolactone 1.441 4 5
    1.363 1 5
    1.195 1 6
C3H6O3 1,3,5-Trioxane 1.410 1 4
    1.410 2 4
    1.410 1 5
    1.410 3 5
    1.410 3 6
    1.410 2 6
C5H6O Pentadienal 1.211 1 2
C4H6OS Dihydro-3-(2H)-thiophenone 1.200 1 11
CH3CH(NH2)COOH Alanine 1.337 4 5
    1.200 4 6
NH2CH2CH2COOH β–alanine 1.339 4 5
    1.200 4 6
C4H7NO Ethoxyacetonitrile 1.425 2 3
    1.406 3 4
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1.220 1 2
C5H8O Cyclopentanone 1.204 1 2
C4H8O2 1,4-Dioxane 1.418 3 5
    1.418 4 5
    1.418 2 6
    1.418 1 6
C4H8O2 Ethyl acetate 1.350 2 3
    1.205 2 4
    1.446 3 5
C5H8O Methyl cyclopropyl ketone 1.214 1 2
C4H8O2 Butanoic acid 1.358 1 5
    1.204 1 6
C5H10O 2-methylbutyraldehyde 1.204 1 6
C5H10O 3-Pentanone 1.210 1 2
CF3COF trifluoroacetyl fluoride 1.175 2 3
CF3COO- trifluoro acetate anion 1.239 2 6
    1.241 2 7
C5H4O2 furfural 1.211 6 7
    1.349 1 2
    1.372 1 4
C5H5NO 2(1H)-Pyridinone 1.219 2 7
C6H6O 2,5-Cyclohexadienone 1.222 1 7
HO2CCHNH2CH2OH Serine 1.346 1 2
    1.207 1 3
    1.409 5 6
C5H8O2 Acetylacetone 1.208 2 6
    1.208 3 7
C6H10O cyclohexanone 1.207 1 7
C6H12O Oxepane 1.419 1 2
    1.421 1 7
C3H7OC3H7 di-n-propyl ether 1.416 1 2
    1.416 1 3
C6H5CHO benzaldehyde 1.208 7 8
C5H9NO2 Proline 1.203 6 7
    1.351 6 8
C3H3N3O3 cyanuric acid 1.205 1 7
    1.205 2 8
    1.205 3 9
C6H5COOH benzoic acid 1.207 7 8
    1.356 7 9
CH3COC6H5 acetophenone 1.215 2 4
C6H12O6 Inositol 1.412 1 7
    1.412 2 8
    1.412 3 9
    1.412 4 10
    1.412 5 11
    1.412 6 12