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Compare Calculated Bonds for O-C

17 01 10 14 40

B2PLYP=FULLultrafine/STO-3G

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
1.368 0.154

  Species Name Bond Length (Å)
Lowest value HCO+ Formyl cation 1.191
Highest value H2COO Dioxymethyl radical 2.338

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
CO- carbon monoxide anion 1.275 1 2
CO Carbon monoxide 1.193 1 2
CO+ carbon monoxide cation 1.202 1 2
HCO- formyl anion 1.280 1 3
HCO Formyl radical 1.237 1 3
HCO+ Formyl cation 1.191 1 3
COH+ Carbon Monoxide, protonated 1.221 1 2
H2CO- formaldehyde anion 1.342 1 2
H2CO+ formaldehyde cation 1.295 1 2
CH3O- methoxy anion 1.325 1 2
CH3O+ Methoxy cation 1.477 1 2
CH2OH+ hydroxymethyl cation 1.309 1 2
CH3OH+ Methyl alcohol cation 1.506 1 2
CO2 Carbon dioxide 1.232 1 2
    1.232 1 3
NCO isocyanato radical 1.268 2 3
OCS Carbonyl sulfide 1.225 1 2
OCSe Carbonyl selenide 1.219 1 2
HOCO Hydrocarboxyl radical 1.424 1 2
    1.242 1 3
HCCO ketenyl radical 1.277 1 3
HCOOH Formic acid 1.413 1 2
    1.251 1 3
C2H2O Oxirene 1.542 1 2
    1.542 1 3
CH2CO Ketene 1.222 2 3
H2COO Dioxymethyl radical 2.338 2 5
    1.367 1 2
H2COO+ dioxymethyl cation 2.329 2 5
    1.325 1 2
CNOH3 1,2-oxaziridine 1.463 1 3
HOCHNH hydroxymethylimine 1.410 1 2
BH3CO Borane carbonyl 1.193 2 3
CH2COH+ ketene, protonated 1.288 2 3
CH2FOH fluoromethanol 1.456 1 3
CH3CHO Acetaldehyde 1.254 1 3
CH3CHO+ acetaldehyde cation 1.302 1 3
C2H4O Ethylene oxide 1.474 1 2
    1.474 1 3
C2H4O+ ethylene oxide cation 1.555 1 2
    1.555 1 3
NH2CHOH+ Formamide, O-protonated 1.344 1 2
CH3CHOH 1-hydroxy-ethyl radical 1.414 1 3
CH3CHOH+ acetaldehyde, protonated 1.319 1 3
NH2CH2OH aminomethanol 1.463 2 3
CH3OCH3 Dimethyl ether 1.464 1 2
    1.464 1 3
C3O Tricarbon monoxide 1.219 3 4
CF2O Carbonic difluoride 1.246 1 2
CF2O+ Carbonic difluoride cation 1.391 1 2
C2H2O2 Ethanedial 1.257 1 5
    1.257 2 6
C3H2O Propadienal 1.236 3 4
HOCH2CN cyanomethanol 1.462 1 3
CH3NCO methylisocyante 1.230 3 4
NH2CONH2 Urea 1.255 1 2
CH2CHCHO Acrolein 1.259 1 4
NH3COOH+ protonated Carbamic acid 1.233 1 2
    1.378 1 4
NH2COOH2+ Carbamic acid, O-protonated 1.367 1 2
    1.364 1 4
HCONHCH3 N-methylformamide 1.260 1 2
CH5N2O+ urea, N-protonated 1.231 1 2
CH3C(OH)=NH Ethaninidic acid 1.405 1 4
H2NCOHNH2+ urea, protonated 1.374 1 2
CH2FCH2OH 2-fluoroethanol 1.460 1 3
CH2ClCH2OH 2-Chloroethanol 1.465 1 4
CH3COCH3 Acetone 1.255 1 2
CH3CH2CHO Propanal 1.253 3 4
C3H6O Oxetane 1.496 1 3
    1.496 1 4
C3H5OH Cyclopropanol 1.444 1 4
C3H6O Acetone enol 1.413 2 4
CH2ClCH2OH2+ 2-chloroethanol, protonated 1.533 1 4
C3H7OH 1-Propanol 1.465 3 4
C3O2 Carbon suboxide 1.228 2 4
    1.228 3 5
BeCO3 Beryllium Carbonate 1.238 1 2
    1.486 1 4
    1.486 1 5
MgCO3 Magnesium Carbonate 1.259 1 2
    1.448 1 4
    1.448 1 5
CHOOCHO diformyl ether 1.245 2 4
    1.245 3 5
    1.439 1 2
    1.439 1 3
CHCl2CHO dichloroacetaldehyde 1.248 2 6
C3H3NO Isoxazole 1.402 3 5
C4H4O Furan 1.407 1 2
    1.407 1 3
CH3COCCH 3-butyn-2-one 1.261 2 3
CH3OCH2CN Methoxyacetonitrile 1.469 1 2
    1.465 2 3
HCOOC2H5 Ethyl formate 1.251 4 5
    1.481 2 3
    1.417 3 4
C4H10O Methyl propyl ether 1.463 1 2
    1.468 2 3
ClCOClCO Oxalyl chloride 1.235 1 3
    1.235 2 4
C2H2O4 Oxalic Acid 1.394 1 3
    1.394 2 4
    1.261 1 5
    1.261 2 6
C3H2O3 vinylene carbonate 1.242 1 2
    1.454 1 3
    1.454 1 4
    1.423 3 5
    1.423 4 6
C4H3ClO Furan, 2-chloro 1.411 4 5
    1.407 1 5
C2H4O4 Formic acid dimer 1.292 1 3
    1.292 2 4
    1.341 1 5
    1.341 2 6
C4H6O2 γ–Butyrolactone 1.475 4 5
    1.435 1 5
    1.247 1 6
C3H6O3 1,3,5-Trioxane 1.469 1 4
    1.469 2 4
    1.469 1 5
    1.469 3 5
    1.469 3 6
    1.469 2 6
C5H6O Pentadienal 1.260 1 2
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1.251 1 2
C4H8O2 Ethyl acetate 1.425 2 3
    1.252 2 4
    1.479 3 5
C4H8O2 Butanoic acid 1.421 1 5
    1.254 1 6
C5H10O 3-Pentanone 1.254 1 2
CF3COF trifluoroacetyl fluoride 1.234 2 3
CF3COO- trifluoro acetate anion 1.278 2 6
    1.278 2 7
C5H4O2 furfural 1.260 6 7
    1.401 1 2
    1.416 1 4
C6H12O Oxepane 1.464 1 2
    1.471 1 7
C6H5CHO benzaldehyde 1.258 7 8