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Compare Calculated Bonds for C-O

17 01 10 14 40

PBEPBEultrafine/TZVP

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
1.319 0.146

  Species Name Bond Length (Å)
Lowest value HCO+ Formyl cation 1.115
Highest value H2COO+ dioxymethyl cation 2.311

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
CO- carbon monoxide anion 1.230 1 2
CO Carbon monoxide 1.138 1 2
CO+ carbon monoxide cation 1.123 1 2
HCO- formyl anion 1.239 1 3
HCO Formyl radical 1.184 1 3
HCO+ Formyl cation 1.115 1 3
COH+ Carbon Monoxide, protonated 1.168 1 2
H2CO- formaldehyde anion 1.303 1 2
H2CO Formaldehyde 1.210 1 2
H2CO+ formaldehyde cation 1.191 1 2
CH3O- methoxy anion 1.322 1 2
CH3O+ Methoxy cation 1.294 1 2
CH2OH Hydroxymethyl radical 1.373 1 2
CH2OH+ hydroxymethyl cation 1.255 1 2
CH3OH- Methyl alcohol anion 1.419 1 2
CH3OH+ Methyl alcohol cation 1.360 1 2
CO2 Carbon dioxide 1.172 1 2
    1.172 1 3
CCO Dicarbon monoxide 1.175 2 3
NCO isocyanato radical 1.190 2 3
OCS Carbonyl sulfide 1.170 1 2
OCSe Carbonyl selenide 1.168 1 2
FCO Carbonyl fluoride 1.178 2 3
FCO+ Carbonyl fluoride cation 1.129 2 3
ClCO carbonyl monochloride 1.169 2 3
HOCO Hydrocarboxyl radical 1.351 1 2
    1.189 1 3
HCCO ketenyl radical 1.185 1 3
HFCO+ formyl fluoride cation 1.235 1 2
HCOOH Formic acid 1.355 1 2
    1.209 1 3
C2H2O Oxirene 1.510 1 2
    1.510 1 3
CH2CO Ketene 1.172 2 3
H2COO Dioxymethyl radical 2.271 2 5
    1.279 1 2
H2COO+ dioxymethyl cation 2.311 2 5
    1.272 1 2
CNOH3 1,2-oxaziridine 1.407 1 3
HOCHNH hydroxymethylimine 1.367 1 2
BH3CO Borane carbonyl 1.145 2 3
CH2COH+ ketene, protonated 1.231 2 3
CH2FOH fluoromethanol 1.384 1 3
CH3CHO Acetaldehyde 1.215 1 3
CH3CHO+ acetaldehyde cation 1.201 1 3
C2H4O Ethylene oxide 1.438 1 2
    1.438 1 3
C2H4O+ ethylene oxide cation 1.455 1 2
    1.455 1 3
NH2CHOH+ Formamide, O-protonated 1.292 1 2
CH3CHOH 1-hydroxy-ethyl radical 1.383 1 3
CH3CHOH+ acetaldehyde, protonated 1.277 1 3
NH2CH2OH aminomethanol 1.445 2 3
CH3CH2OH Ethanol 1.435 2 3
CH3OCH3 Dimethyl ether 1.418 1 2
    1.418 1 3
C3O Tricarbon monoxide 1.162 3 4
CF2O Carbonic difluoride 1.182 1 2
CF2O+ Carbonic difluoride cation 1.265 1 2
C2H2O2 Ethanedial 1.213 1 5
    1.213 2 6
C3H2O Propadienal 1.180 3 4
HOCH2CN cyanomethanol 1.423 1 3
NH2COOH Carbamic acid 1.220 1 2
    1.376 1 4
CH3NCO methylisocyante 1.185 3 4
NH2CONH2 Urea 1.226 1 2
CH2CHCHO Acrolein 1.220 1 4
NH3COOH+ protonated Carbamic acid 1.185 1 2
    1.318 1 4
NH2COOH2+ Carbamic acid, O-protonated 1.308 1 2
    1.301 1 4
HCONHCH3 N-methylformamide 1.228 1 2
CH3COCH2 Acetonyl radical 1.244 1 2
CH5N2O+ urea, N-protonated 1.190 1 2
CH3C(OH)=NH Ethaninidic acid 1.364 1 4
H2NCOHNH2+ urea, protonated 1.320 1 2
CH2FCH2OH 2-fluoroethanol 1.425 1 3
CH2ClCH2OH 2-Chloroethanol 1.432 1 4
CH3COCH3 Acetone 1.221 1 2
C3H6O 2-Propen-1-ol 1.438 1 4
CH3CH2CHO Propanal 1.215 3 4
C3H6O Oxetane 1.458 1 3
    1.458 1 4
C3H5OH Cyclopropanol 1.412 1 4
C3H6O Acetone enol 1.377 2 4
CH2ClCH2OH2+ 2-chloroethanol, protonated 1.580 1 4
HOCH2CH2NH2 monoethanolamine 1.422 3 4
C3H7OH 1-Propanol 1.436 3 4
CH3OC2H5 Ethane, methoxy- 1.417 1 2
    1.425 2 3
C3O2 Carbon suboxide 1.173 2 4
    1.173 3 5
BeCO3 Beryllium Carbonate 1.194 1 2
    1.412 1 4
    1.412 1 5
MgCO3 Magnesium Carbonate 1.213 1 2
    1.386 1 4
    1.386 1 5
CHOOCHO diformyl ether 1.196 2 4
    1.196 3 5
    1.391 1 2
    1.391 1 3
CHCl2CHO dichloroacetaldehyde 1.204 2 6
C3H3NO Isoxazole 1.351 3 5
C3H3NO Oxazole 1.365 1 2
    1.376 1 5
C4H4O Furan 1.370 1 2
    1.370 1 3
CH3COCCH 3-butyn-2-one 1.224 2 3
CH3OCH2CN Methoxyacetonitrile 1.430 1 2
    1.413 2 3
HCOOC2H5 Ethyl formate 1.461 2 3
    1.211 4 5
    1.350 3 4
C4H10O Methyl propyl ether 1.417 1 2
    1.423 2 3
CF3OF Trifluoromethylhypofluorite 1.403 1 2
ClCOClCO Oxalyl chloride 1.190 1 3
    1.190 2 4
C2H2O4 Oxalic Acid 1.334 1 3
    1.214 1 5
    1.334 2 4
    1.214 2 6
C3H2O3 vinylene carbonate 1.196 1 2
    1.387 1 3
    1.387 1 4
    1.387 3 5
    1.387 4 6
C4H3ClO Furan, 2-chloro 1.363 1 5
    1.378 4 5
C2H4CO3 Ethylene carbonate 1.191 1 2
    1.407 1 3
    1.407 1 4
    1.407 3 5
    1.407 4 6
C2H4O4 Formic acid dimer 1.233 1 3
    1.316 1 5
    1.233 2 4
    1.316 2 6
C2H5NO3 Nitric acid, ethyl ester 1.451 2 5
C4H6O2 γ–Butyrolactone 1.378 1 5
    1.206 1 6
    1.452 4 5
C3H6O3 1,3,5-Trioxane 1.420 1 4
    1.420 1 5
    1.420 2 4
    1.420 2 6
    1.420 3 5
    1.420 3 6
C5H6O Pentadienal 1.224 1 2
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1.231 1 2
C5H8O Cyclopentanone 1.216 1 2
C4H8O2 Ethyl acetate 1.363 2 3
    1.216 2 4
    1.455 3 5
C5H8O Methyl cyclopropyl ketone 1.226 1 2
C4H8O2 Butanoic acid 1.369 1 5
    1.215 1 6
C5H10O 2-methylbutyraldehyde 1.215 1 6
C5H10O 3-Pentanone 1.222 1 2
CF3COF trifluoroacetyl fluoride 1.186 2 3
CF3COO- trifluoro acetate anion 1.250 2 6
    1.251 2 7
C5H4O2 furfural 1.225 6 7
    1.357 1 2
    1.384 1 4
C6H6O 2,5-Cyclohexadienone 1.235 1 7
C5H8O2 Acetylacetone 1.220 2 6
    1.220 3 7
C6H12O Oxepane 1.428 1 2
    1.431 1 7
C6H5CHO benzaldehyde 1.221 7 8
C5H9NO2 Proline 1.213 6 7
    1.359 6 8
C3H3N3O3 cyanuric acid 1.216 1 7
    1.216 2 8
    1.216 3 9
C6H12O6 Inositol 1.419 1 7
    1.419 2 8
    1.419 3 9
    1.419 4 10
    1.419 5 11
    1.419 6 12