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Compare Calculated Bonds for O-C

17 01 10 14 40

PM6

Histogram of Bond lengths (in Å) vs number of species


Values greater than 2.10 are in the 2.10 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
bond lengths (Å)

Summary: (Å)
Average bond length Standard deviation
1.327 0.125

  Species Name Bond Length (Å)
Lowest value HCO+ Formyl cation 1.122
Highest value CH3OH- Methyl alcohol anion 1.906

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
HCO Formyl radical 1.163 1 3
HCO+ Formyl cation 1.122 1 3
H2CO- formaldehyde anion 1.278 1 2
H2CO Formaldehyde 1.211 1 2
HOCH hydroxycarbene 1.261 1 2
CH3OH- Methyl alcohol anion 1.906 1 2
CH3OH+ Methyl alcohol cation 1.384 1 2
CO2- Carbon dioxide anion 1.204 1 2
    1.204 1 3
HCCO ketenyl radical 1.179 1 3
HCOOH Formic acid 1.384 1 2
    1.201 1 3
C2H2O Oxirene 1.484 1 2
    1.484 1 3
CHONH2 formamide 1.218 1 2
BH3CO Borane carbonyl 1.142 2 3
CH2FOH fluoromethanol 1.403 1 3
C2H4O Ethylene oxide 1.462 1 2
    1.462 1 3
NH2CHOH+ Formamide, O-protonated 1.310 1 2
CH3OHH2O methanol water dimer 1.408 2 4
CH3OCH3 Dimethyl ether 1.439 1 2
    1.439 1 3
CF2O Carbonic difluoride 1.180 1 2
CF2O+ Carbonic difluoride cation 1.268 1 2
C2H2O2 Ethanedial 1.205 1 5
    1.205 2 6
C2H2O2+ Ethanedial cation 1.190 1 5
    1.190 2 6
C3H2O Propadienal 1.169 3 4
NH2COOH Carbamic acid 1.213 1 2
    1.386 1 4
CH3NCO methylisocyante 1.176 3 4
NH2CONH2 Urea 1.222 1 2
NH2CONH2+ Urea cation 1.209 1 2
CH3COOH Acetic acid 1.207 2 3
    1.380 2 7
CH2CHCHO Acrolein 1.212 1 4
CH3OCHO methyl formate 1.452 1 2
    1.206 3 4
    1.370 2 3
CHOCH2OH hydroxy acetaldehyde 1.427 1 3
    1.210 2 4
C3H4O allenol 1.377 1 4
CH3C(OH)=NH Ethaninidic acid 1.379 1 4
CH2FCH2OH 2-fluoroethanol 1.431 1 3
CH3COCH3- acetone anion 1.263 1 2
CH3COCH3 Acetone 1.210 1 2
C3H6O Oxetane 1.477 1 3
    1.477 1 4
C3H6O Acetone enol 1.385 2 4
C3H7OH 1-Propanol 1.446 3 4
CHOOCHO diformyl ether 1.195 2 4
    1.195 3 5
    1.408 1 2
    1.408 1 3
CHCl2CHO dichloroacetaldehyde 1.202 2 6
C3H3NO Isoxazole 1.400 3 5
HOCH2COOH Hydroxyacetic acid 1.419 1 5
    1.371 2 3
    1.206 2 4
CH3OCH2CN Methoxyacetonitrile 1.439 1 2
    1.419 2 3
HCOOC2H5 Ethyl formate 1.471 2 3
    1.208 4 5
    1.365 3 4
CHOCHCHCH3 2-Butenal 1.270 4 5
C3H7NO dimethylformamide 1.220 1 2
C3H8O2 1,3-Propanediol 1.443 2 6
    1.428 3 7
C3H2O3 vinylene carbonate 1.186 1 2
    1.408 1 3
    1.408 1 4
    1.408 3 5
    1.408 4 6
C4H6O2 2-Propenoic acid, methyl ester 1.448 4 5
    1.370 5 7
    1.231 6 7
C3H6O3 1,3,5-Trioxane 1.432 1 4
    1.432 1 5
    1.432 2 4
    1.432 2 6
    1.432 3 5
    1.432 3 6
C4H6O2 2,3-Butanedione 1.205 1 5
    1.205 2 6
C4H8O2 Ethyl acetate 1.375 2 3
    1.209 2 4
    1.470 3 5
C4H9NO Propanamide, 2-methyl- 1.220 13 14
C5H10O 3-Pentanone 1.208 1 2
C5H10O 2-Pentanone 1.210 4 6
C4H10O2 Ethane, 1,2-dimethoxy- 1.448 1 4
    1.451 1 5
    1.448 2 3
    1.451 2 6
C5H8O2 Acetylacetone 1.208 2 6
    1.208 3 7
C6H12O Oxepane 1.440 1 2
    1.440 1 7
C6H5CHO benzaldehyde 1.213 7 8
C6H12O2 Hexanoic acid 1.377 6 7
    1.209 6 8
CH3COC6H5 acetophenone 1.214 2 4