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Compare Calculated Bonds for O-C

17 01 10 14 40

M06-2X/TZVP

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
1.305 0.132

  Species Name Bond Length (Å)
Lowest value HCO+ Formyl cation 1.097
Highest value H2COO+ dioxymethyl cation 2.241

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
CO- carbon monoxide anion 1.213 1 2
CO Carbon monoxide 1.121 1 2
CO+ carbon monoxide cation 1.102 1 2
HCO- formyl anion 1.232 1 3
HCO Formyl radical 1.168 1 3
HCO+ Formyl cation 1.097 1 3
COH+ Carbon Monoxide, protonated 1.152 1 2
H2CO- formaldehyde anion 1.295 1 2
H2CO Formaldehyde 1.196 1 2
H2CO+ formaldehyde cation 1.185 1 2
HOCH hydroxycarbene 1.302 1 2
CH3O- methoxy anion 1.328 1 2
CH3O+ Methoxy cation 1.297 1 2
CH2OH Hydroxymethyl radical 1.361 1 2
CH2OH+ hydroxymethyl cation 1.240 1 2
CH3OH- Methyl alcohol anion 1.410 1 2
CH3OH Methyl alcohol 1.415 1 2
CH3OH+ Methyl alcohol cation 1.344 1 2
CH3OH2+ Methanol, protonated 1.502 1 2
CO2 Carbon dioxide 1.155 1 2
    1.155 1 3
CO2+ Carbon dioxide cation 1.166 1 2
    1.166 1 3
CCO Dicarbon monoxide 1.156 2 3
NCO isocyanato radical 1.169 2 3
OCS Carbonyl sulfide 1.148 1 2
OCSe Carbonyl selenide 1.145 1 2
FCO Carbonyl fluoride 1.161 2 3
FCO+ Carbonyl fluoride cation 1.108 2 3
ClCO carbonyl monochloride 1.146 2 3
HOCO Hydrocarboxyl radical 1.335 1 2
    1.171 1 3
HCOO formate neutral radical 1.191 1 3
    1.321 1 4
HCCO ketenyl radical 1.171 1 3
HFCO+ formyl fluoride cation 1.239 1 2
HCOOH Formic acid 1.338 1 2
    1.194 1 3
C2H2O Oxirene 1.480 1 2
    1.480 1 3
CH2CO Ketene 1.155 2 3
H2COO Dioxymethyl radical 2.229 2 5
    1.240 1 2
H2COO+ dioxymethyl cation 2.241 2 5
    1.244 1 2
CHONH2 formamide 1.205 1 2
CNOH3 1,2-oxaziridine 1.389 1 3
HOCHNH hydroxymethylimine 1.340 1 2
BH3CO Borane carbonyl 1.123 2 3
CH2COH+ ketene, protonated 1.219 2 3
NaOCH3 Sodium methoxide 1.367 2 3
CH2FOH fluoromethanol 1.374 1 3
CH3CHO Acetaldehyde 1.201 1 3
CH3CHO+ acetaldehyde cation 1.191 1 3
C2H4O Ethylene oxide 1.415 1 2
    1.415 1 3
C2H4O+ ethylene oxide cation 1.455 1 2
    1.455 1 3
CH2(OH)2 methanediol 1.400 1 2
    1.400 1 3
H2CONH2+ protonated formamide 1.280 1 2
NH2CHOH+ Formamide, O-protonated 1.280 1 2
CH3CHOH 1-hydroxy-ethyl radical 1.370 1 3
CH3CHOH+ acetaldehyde, protonated 1.257 1 3
NH2CH2OH aminomethanol 1.422 2 3
CH2CH2OH 2-hydroxy ethyl radical 1.420 1 2
CH3CH2OH Ethanol 1.421 2 3
CH3OCH3 Dimethyl ether 1.404 1 2
    1.404 1 3
C3O Tricarbon monoxide 1.140 3 4
CF2O Carbonic difluoride 1.167 1 2
CF2O+ Carbonic difluoride cation 1.265 1 2
C2H2O2 Ethanedial 1.197 1 5
    1.197 2 6
C3H2O Propadienal 1.165 3 4
HOCH2CN cyanomethanol 1.404 1 3
NH2COOH Carbamic acid 1.204 1 2
    1.354 1 4
CH3NCO methylisocyante 1.170 3 4
H3CO3+ carbonic acid, protonated 1.274 1 2
    1.274 1 3
    1.274 1 4
NH2CONH2 Urea 1.210 1 2
CH2CHCHO Acrolein 1.203 1 4
NH3COOH+ protonated Carbamic acid 1.169 1 2
    1.304 1 4
NH2COOH2+ Carbamic acid, O-protonated 1.293 1 2
    1.286 1 4
HCONHCH3 N-methylformamide 1.212 1 2
CH3COCH2 Acetonyl radical 1.224 1 2
CH5N2O+ urea, N-protonated 1.177 1 2
CH3C(OH)=NH Ethaninidic acid 1.350 1 4
H2NCOHNH2+ urea, protonated 1.304 1 2
CH2FCH2OH 2-fluoroethanol 1.410 1 3
CH2ClCH2OH 2-Chloroethanol 1.416 1 4
CH3COCH3- acetone anion 1.292 1 2
CH3COCH3 Acetone 1.205 1 2
C3H6O 2-Propen-1-ol 1.420 1 4
CH3CH2CHO Propanal 1.201 3 4
C3H6O Oxetane 1.437 1 3
    1.437 1 4
C3H5OH Cyclopropanol 1.399 1 4
C3H6O Acetone enol 1.365 2 4
CH2ClCH2OH2+ 2-chloroethanol, protonated 1.528 1 4
HOCH2CH2NH2 monoethanolamine 1.408 3 4
C3H7OH 1-Propanol 1.421 3 4
CH3OC2H5 Ethane, methoxy- 1.405 1 2
    1.411 2 3
C3O2 Carbon suboxide 1.152 2 4
    1.152 3 5
BeCO3 Beryllium Carbonate 1.179 1 2
    1.385 1 4
    1.385 1 5
MgCO3 Magnesium Carbonate 1.197 1 2
    1.364 1 4
    1.364 1 5
CF3OH trifluoromethanol 1.342 1 2
CHOCOOH oxo acetic acid 1.197 1 3
    1.192 2 4
    1.328 2 5
C3H2O2 Propiolic acid 1.340 1 4
    1.197 1 5
CHOOCHO diformyl ether 1.181 2 4
    1.181 3 5
    1.367 1 2
    1.367 1 3
CHCl2CHO dichloroacetaldehyde 1.189 2 6
C3H3NO Isoxazole 1.335 3 5
C3H3NO Oxazole 1.348 1 2
    1.362 1 5
C3H4O2 Methyl glyoxal 1.197 1 4
    1.203 2 5
C4H4O Furan 1.354 1 2
    1.354 1 3
CH3COCCH 3-butyn-2-one 1.203 2 3
C2H4O3 1,2,3-trioxolane 1.419 2 4
    1.419 3 5
HOCHCCHOH allenediol 1.362 2 4
    1.362 3 5
CH3OCH2CN Methoxyacetonitrile 1.415 1 2
    1.395 2 3
CH3CH2COOH Propanoic Acid 1.350 1 4
    1.200 1 5
CH2CHOCHCH2 Vinyl ether 1.361 1 2
    1.368 1 3
HCOOC2H5 Ethyl formate 1.440 2 3
    1.196 4 5
    1.331 3 4
C4H10O 1-Butanol 1.419 1 5
C4H10O Methyl propyl ether 1.404 1 2
    1.409 2 3
Na2CO3 Sodium Carbonate 1.350 1 2
    1.268 1 3
    1.268 1 4
CF3OF Trifluoromethylhypofluorite 1.387 1 2
ClCOClCO Oxalyl chloride 1.174 1 3
    1.174 2 4
C2H2O4 Oxalic Acid 1.317 1 3
    1.195 1 5
    1.317 2 4
    1.195 2 6
C3H2O3 vinylene carbonate 1.181 1 2
    1.362 1 3
    1.362 1 4
    1.376 3 5
    1.376 4 6
CF3COOH trifluoroacetic acid 1.328 2 3
    1.189 2 4
C4H3ClO Furan, 2-chloro 1.345 1 5
    1.361 4 5
C2H4CO3 Ethylene carbonate 1.175 1 2
    1.388 1 3
    1.388 1 4
    1.388 3 5
    1.388 4 6
C2H4O4 Formic acid dimer 1.207 1 3
    1.311 1 5
    1.207 2 4
    1.311 2 6
C2H5NO3 Nitric acid, ethyl ester 1.443 2 5
C4H6O2 γ–Butyrolactone 1.355 1 5
    1.191 1 6
    1.433 4 5
C4H6O2 Crotonic Acid 1.351 1 5
    1.203 1 6
C3H6O3 1,3,5-Trioxane 1.403 1 4
    1.403 1 5
    1.403 2 4
    1.403 2 6
    1.403 3 5
    1.403 3 6
C5H6O 2-methylfuran 1.359 1 2
    1.357 1 3
C5H6O Pentadienal 1.204 1 2
C5H6O 3-Methylfuran 1.357 1 2
    1.352 1 3
C3H7ONO Propyl nitrite 1.438 3 4
C4H7NO Ethoxyacetonitrile 1.418 2 3
    1.399 3 4
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1.215 1 2
C5H8O Cyclopentanone 1.200 1 2
C4H8O2 Ethyl acetate 1.343 2 3
    1.201 2 4
    1.436 3 5
C5H8O Methyl cyclopropyl ketone 1.209 1 2
C4H8O2 Butanoic acid 1.350 1 5
    1.200 1 6
C5H10O 2-methylbutyraldehyde 1.200 1 6
C5H10O 3-Pentanone 1.206 1 2
CF3COF trifluoroacetyl fluoride 1.170 2 3
CF3COO- trifluoro acetate anion 1.234 2 6
    1.235 2 7
C5H4O2 furfural 1.205 6 7
    1.344 1 2
    1.361 1 4
C6H6O 2,5-Cyclohexadienone 1.214 1 7
HO2CCHNH2CH2OH Serine 1.341 1 2
    1.203 1 3
    1.405 5 6
C5H8O2 Acetylacetone 1.205 2 6
    1.205 3 7
C6H12O Oxepane 1.412 1 2
    1.416 1 7
C3H7OC3H7 di-n-propyl ether 1.410 1 2
    1.410 1 3
C6H5CHO benzaldehyde 1.203 7 8
C5H9NO2 Proline 1.199 6 7
    1.346 6 8
C3H3N3O3 cyanuric acid 1.199 1 7
    1.199 2 8
    1.199 3 9
CH3COC6H5 acetophenone 1.206 2 4
C6H12O6 Inositol 1.403 1 7
    1.403 2 8
    1.403 3 9
    1.403 4 10
    1.403 5 11
    1.403 6 12