return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Calculated geometry > One type of bond

Compare Calculated Bonds for O-C

17 01 10 14 40

M06-2X/aug-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.

histogram chart 70 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 line line line line line line line line line line line line line line
histogram chart 60 line line 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 line line line line line line line line line
histogram chart 50 line line line line histogram chart line line line 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 line line line
histogram chart 40 line line line line histogram chart line line line 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 line line line
histogram chart 30 line line line line histogram chart 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 line line line
histogram chart 20 line line line line histogram chart 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 line line line
histogram chart 10 line line line line histogram chart 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 line line line
histogram chart 0 line histogram chart line line histogram chart line line histogram chart 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 histogram chart line line line line
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
1.300 0.141

  Species Name Bond Length (Å)
Lowest value CO+ carbon monoxide cation 1.102
Highest value H2COO+ dioxymethyl cation 2.235

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
CO- carbon monoxide anion 1.165 1 2
CO Carbon monoxide 1.124 1 2
CO+ carbon monoxide cation 1.102 1 2
HCO- formyl anion 1.228 1 3
COH+ Carbon Monoxide, protonated 1.152 1 2
H2CO- formaldehyde anion 1.270 1 2
H2CO Formaldehyde 1.195 1 2
HOCH hydroxycarbene 1.303 1 2
CH3O- methoxy anion 1.337 1 2
CH3O+ Methoxy cation 1.295 1 2
CH2OH Hydroxymethyl radical 1.360 1 2
CH2OH+ hydroxymethyl cation 1.240 1 2
CH3OH- Methyl alcohol anion 1.413 1 2
CH3OH Methyl alcohol 1.412 1 2
CH3OH+ Methyl alcohol cation 1.342 1 2
CH3OH2+ Methanol, protonated 1.502 1 2
CO2 Carbon dioxide 1.155 1 2
    1.155 1 3
CO2+ Carbon dioxide cation 1.168 1 2
    1.166 1 3
CCO Dicarbon monoxide 1.155 2 3
OCS Carbonyl sulfide 1.145 1 2
OCSe Carbonyl selenide 1.141 1 2
FCO Carbonyl fluoride 1.161 2 3
FCO+ Carbonyl fluoride cation 1.108 2 3
ClCO carbonyl monochloride 1.150 2 3
HOCO Hydrocarboxyl radical 1.334 1 2
    1.171 1 3
HCOO formate neutral radical 1.192 1 3
    1.319 1 4
HFCO formyl fluoride 1.173 1 2
HFCO+ formyl fluoride cation 1.239 1 2
HCOOH Formic acid 1.336 1 2
    1.193 1 3
CH2O2 Dioxirane 1.375 1 4
    1.375 1 5
CH2CO Ketene 1.153 2 3
H2COO dioxymethyl 2.220 2 5
    1.239 1 2
H2COO+ dioxymethyl cation 2.235 2 5
    1.244 1 2
CHONH2 formamide 1.204 1 2
CNOH3 1,2-oxaziridine 1.387 1 3
HOCHNH hydroxymethylimine 1.340 1 2
BH3CO Borane carbonyl 1.122 2 3
NaOCH3 Sodium methoxide 1.369 2 3
CH3CHO Acetaldehyde 1.198 1 3
C2H4O Ethylene oxide 1.412 1 2
    1.412 1 3
CH2(OH)2 methanediol 1.400 1 2
    1.400 1 3
H2CONH2+ protonated formamide 1.280 1 2
CH3CH2O Ethoxy radical 1.370 2 3
CH3CHOH 1-hydroxy-ethyl radical 1.369 1 3
CH3CHOH+ acetaldehyde, protonated 1.258 1 3
NH2CH2OH aminomethanol 1.421 2 3
CH2CH2OH 2-hydroxy ethyl radical 1.419 1 2
CH3OCH2 methoxymethyl radical 1.413 1 2
    1.348 1 3
CH3CH2OH Ethanol 1.417 2 3
CH3OCH3 Dimethyl ether 1.400 1 2
    1.400 1 3
C3O Tricarbon monoxide 1.140 3 4
CF2O Carbonic difluoride 1.164 1 2
CCl2O Phosgene 1.169 1 2
H2CO3 Carbonic acid 1.199 1 2
    1.332 1 3
    1.332 1 4
NH2COOH Carbamic acid 1.205 1 2
    1.352 1 4
CH3ONO Methyl nitrite 1.430 1 2
H3CO3+ carbonic acid, protonated 1.275 1 2
    1.275 1 3
    1.275 1 4
CH3COF Acetyl fluoride 1.178 1 3
CH3COCl Acetyl Chloride 1.176 1 3
NH2CONH2 Urea 1.208 1 2
CH3COOH Acetic acid 1.206 2 3
    1.340 2 7
CH2CHCHO Acrolein 1.215 1 4
CH3OCHO methyl formate 1.427 1 2
    1.195 3 4
    1.328 2 3
CHOCH2OH hydroxy acetaldehyde 1.394 1 3
    1.198 2 4
C3H4O Cyclopropanone 1.268 1 2
NH3COOH+ protonated Carbamic acid 1.170 1 2
    1.304 1 4
NH2COOH2+ Carbamic acid, O-protonated 1.293 1 2
    1.287 1 4
CH3CONH2 Acetamide 1.208 2 4
HCONHCH3 N-methylformamide 1.212 1 2
CH5N2O+ urea, N-protonated 1.178 1 2
H2NCOHNH2+ urea, protonated 1.304 1 2
CH2ClCH2OH 2-Chloroethanol 1.415 1 4
CH3COCH3- acetone anion 1.209 1 2
C3H6O Propylene oxide 1.423 1 6
    1.422 1 8
C3H6O 2-Propen-1-ol 1.420 1 4
CH3CH2CHO Propanal 1.203 3 4
C3H6O Oxetane 1.436 1 3
    1.436 1 4
C3H5OH Cyclopropanol 1.398 1 4
C3H6O Acetone enol 1.363 2 4
CH2ClCH2OH2+ 2-chloroethanol, protonated 1.528 1 4
HOCH2CH2NH2 monoethanolamine 1.409 3 4
CH3CHOHCH3 Isopropyl alcohol 1.420 1 4
C3H7OH 1-Propanol 1.418 3 4
CH3OC2H5 Ethane, methoxy- 1.405 1 2
    1.410 2 3
BeCO3 Beryllium Carbonate 1.180 1 2
    1.385 1 4
    1.385 1 5
MgCO3 Magnesium Carbonate 1.198 1 2
    1.363 1 4
    1.363 1 5
CF3OH trifluoromethanol 1.343 1 2
CHOCOOH oxo acetic acid 1.197 1 3
    1.192 2 4
    1.327 2 5
C3H2O2 Propiolic acid 1.340 1 4
    1.196 1 5
C3H3NO Oxazole 1.346 1 2
    1.361 1 5
C3H4O2 Methyl glyoxal 1.196 1 4
    1.203 2 5
C2H4O3 1,2,3-trioxolane 1.417 2 4
    1.417 3 5
HOCHCCHOH allenediol 1.362 2 4
    1.362 3 5
CH3OCH2CN Methoxyacetonitrile 1.415 1 2
    1.394 2 3
CH3CH2COOH Propanoic Acid 1.349 1 4
    1.199 1 5
C4H10O 1-Butanol 1.420 1 5
C4H10O 1-Propanol, 2-methyl- 1.414 2 5
Na2CO3 Sodium Carbonate 1.345 1 2
    1.270 1 3
    1.270 1 4
CF3OF Trifluoromethylhypofluorite 1.386 1 2
ClCOClCO Oxalyl chloride 1.176 1 3
    1.176 2 4
C2H2O4 Oxalic Acid 1.317 1 3
    1.317 2 4
    1.196 1 5
    1.196 2 6
C2H4CO3 Ethylene carbonate 1.175 1 2
    1.386 1 3
    1.386 1 4
    1.386 3 5
    1.386 4 6
C2H4O4 Formic acid dimer 1.206 1 3
    1.206 2 4
    1.311 1 5
    1.311 2 6
C4H7NO Ethoxyacetonitrile 1.417 2 3
    1.397 3 4
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1.215 1 2
C5H8O Cyclopentanone 1.200 1 2
C4H8O2 Ethyl acetate 1.342 2 3
    1.201 2 4
    1.434 3 5
C4H8O2 Butanoic acid 1.350 1 5
    1.200 1 6
C5H10O 2-methylbutyraldehyde 1.200 1 6
CF3COO- trifluoro acetate anion 1.234 2 6
    1.236 2 7
C6H6O 2,5-Cyclohexadienone 1.214 1 7
C5H8O2 Acetylacetone 1.204 2 6
    1.204 3 7
C5H9NO2 Proline 1.199 6 7
    1.346 6 8
C3H3N3O3 cyanuric acid 1.200 1 7
    1.200 2 8
    1.200 3 9