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Compare Calculated Bonds for O-C

17 01 10 14 40

QCISD/3-21G

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


Values greater than 2.80 are in the 2.80 bin. Values less than 1.00 are in the 1.00 bin.

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histogram chart 50 line line 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
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1.00 1.20 1.40 1.60 1.80 2.00 2.20 2.40 2.60 2.80
bond lengths (Å)

Summary: (Å)
Average bond length Standard deviation
1.370 0.169

  Species Name Bond Length (Å)
Lowest value C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1.096
Highest value C4H7NO Oxazole, 4,5-dihydro-2-methyl- 2.418

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
CO- carbon monoxide anion 1.283 1 2
CO Carbon monoxide 1.163 1 2
CO+ carbon monoxide cation 1.154 1 2
HCO- formyl anion 1.270 1 3
HCO Formyl radical 1.229 1 3
HCO+ Formyl cation 1.136 1 3
COH+ Carbon Monoxide, protonated 1.195 1 2
H2CO- formaldehyde anion 1.344 1 2
H2CO Formaldehyde 1.245 1 2
H2CO+ formaldehyde cation 1.243 1 2
HOCH hydroxycarbene 1.370 1 2
CH3O- methoxy anion 1.355 1 2
CH3O Methoxy radical 1.461 1 2
CH3O+ Methoxy cation 1.452 1 2
CH2OH Hydroxymethyl radical 1.419 1 2
CH2OH+ hydroxymethyl cation 1.285 1 2
CH3OH- Methyl alcohol anion 1.396 1 2
CH3OH Methyl alcohol 1.473 1 2
CH3OH+ Methyl alcohol cation 1.519 1 2
CH3OH2+ Methanol, protonated 1.551 1 2
CO2- Carbon dioxide anion 1.282 1 3
    1.282 1 2
CO2 Carbon dioxide 1.189 1 2
    1.189 1 3
CO2+ Carbon dioxide cation 1.212 1 3
    1.212 1 2
CCO Dicarbon monoxide 1.193 2 3
NCO- cyanate 1.266 2 3
OCS Carbonyl sulfide 1.178 1 2
OCS+ Carbonyl sulfide cation 1.159 1 2
OCSe Carbonyl selenide 1.179 1 2
FCO Carbonyl fluoride 1.204 2 3
FCO+ Carbonyl fluoride cation 1.142 2 3
HNCO Isocyanic acid 1.202 3 4
HOCN cyanic acid 1.345 2 3
HOCO Hydrocarboxyl radical 1.401 1 2
    1.210 1 3
HOCO+ Hydrocarboxyl cation 1.246 1 2
    1.152 1 3
HCOO formate neutral radical 1.261 1 3
    1.313 1 4
HCO2- formate anion 1.280 1 4
    1.280 1 3
HCCO ketenyl radical 1.234 1 3
HFCO formyl fluoride 1.211 1 2
HFCO+ formyl fluoride cation 1.282 1 2
COHCl Formyl chloride 1.203 1 2
COHBr COHBr 1.213 1 2
HCOOH Formic acid 1.388 1 2
    1.229 1 3
C2H2O Oxirene 1.609 1 3
    1.609 1 2
CH2O2 Dioxirane 1.475 1 4
    1.475 1 5
CH2CO Ketene 1.197 2 3
HCCOH ethynol 1.350 1 3
H2COO dioxymethyl 2.338 2 5
    1.329 1 2
H2COO+ dioxymethyl cation 2.388 2 5
    1.295 1 2
CHONH2 formamide 1.244 1 2
CH3OO- methylperoxy anion 1.434 1 2
CH3OO methylperoxy radical 1.507 1 2
CH3OO+ methylperoxy cation 1.621 1 2
CH3CO Acetyl radical 1.226 2 3
CH3CO+ acetyl cation 1.144 2 3
CH2CHO Vinyloxy radical 1.284 1 4
CNOH3 1,2-oxaziridine 1.490 1 3
CH2OOH CH2OOH 1.427 1 2
HOCHNH hydroxymethylimine 1.393 1 2
BH3CO Borane carbonyl 1.156 2 3
NaOCH3 Sodium methoxide 1.422 2 3
CH3OCl methyl hypochlorite 1.495 1 3
CH3CHO Acetaldehyde 1.244 1 3
C2H4O Ethylene oxide 1.517 1 2
    1.517 1 3
CH2(OH)2 methanediol 1.450 1 2
    1.450 1 3
CH2CHOH ethenol 1.409 2 3
CH3OOH Methyl peroxide 1.476 1 2
H2CONH2+ protonated formamide 1.324 1 2
CH3CH2O Ethoxy radical 1.464 2 3
CH3CHOH 1-hydroxy-ethyl radical 1.425 1 3
CH3CHOH+ acetaldehyde, protonated 1.296 1 3
NH2CH2OH aminomethanol 1.477 2 3
CH2CH2OH 2-hydroxy ethyl radical 1.467 1 2
CH3OCH2 methoxymethyl radical 1.475 1 2
    1.412 1 3
CH3CH2OH Ethanol 1.475 2 3
CH3OCH3 Dimethyl ether 1.467 1 2
    1.467 1 3
C3O Tricarbon monoxide 1.182 3 4
CO3-- carbonate 1.340 1 2
    1.340 1 4
    1.340 1 3
CF2O Carbonic difluoride 1.198 1 2
CCl2O Phosgene 1.193 1 2
COFCl Carbonic chloride fluoride 1.195 1 2
COBr2 Carbonic dibromide 1.201 1 2
HCO3- bicarbonate anion 1.504 1 2
    1.276 1 5
    1.259 1 4
C2H2O2 Ethanedial 1.243 1 5
    1.243 2 6
H2CO3 Carbonic acid 1.376 1 4
    1.228 1 2
    1.376 1 3
NH2COOH Carbamic acid 1.236 1 2
    1.236 1 2
    1.405 1 4
    1.405 1 4
CH3ONO Methyl nitrite 1.493 1 2
H3CO3+ carbonic acid, protonated 1.307 1 4
    1.307 1 3
    1.307 1 2
CH3COF Acetyl fluoride 1.214 1 3
CH3COCl Acetyl Chloride 1.203 1 3
CH2ClCHO chloroacetaldehyde 1.242 2 4
NH2CONH2 Urea 1.245 1 2
CH3COOH Acetic acid 1.398 2 7
    1.231 2 3
CH2CHCHO Acrolein 1.246 1 4
CH3OCHO methyl formate 1.477 1 2
    1.223 3 4
    1.391 2 3
CHOCH2OH hydroxy acetaldehyde 1.248 2 4
    1.458 1 3
C3H4O Cyclopropanone 1.228 1 2
C3H4O allenol 1.423 1 4
NH3COOH+ protonated Carbamic acid 1.345 1 4
    1.204 1 2
C2H4O2 1,3-dioxetane 1.500 1 4
    1.500 1 3
    1.500 2 3
    1.500 2 4
NH2COOH2+ Carbamic acid, O-protonated 1.332 1 2
    1.325 1 4
CH3CONH2 Acetamide 1.246 2 4
HCONHCH3 N-methylformamide 1.246 1 2
CH3COCH2 Acetonyl radical 1.278 1 2
C2H5OO ethylperoxy radical 1.513 2 3
CH5N2O+ urea, N-protonated 1.209 1 2
H2NCOHNH2+ urea, protonated 1.348 1 2
CH2ClCH2OH 2-Chloroethanol 1.474 1 4
CH3COCH3- acetone anion 1.338 1 2
CH3COCH3 Acetone 1.245 1 2
C3H6O Propylene oxide 1.518 1 6
    1.522 1 8
C3H6O 2-Propen-1-ol 1.478 1 4
C2H6O2 1,2-Ethanediol 1.472 2 3
    1.472 1 4
CH3CH2CHO Propanal 1.245 3 4
C3H6O Oxetane 1.521 1 3
    1.521 1 4
CH3OOCH3 dimethylperoxide 1.481 1 3
    1.481 2 4
C3H5OH Cyclopropanol 1.447 1 4
C3H6O Acetone enol 1.413 2 4
CH2ClCH2OH2+ 2-chloroethanol, protonated 1.571 1 4
HOCH2CH2NH2 monoethanolamine 1.463 3 4
CH3CHOHCH3 Isopropyl alcohol 1.478 1 4
C3H7OH 1-Propanol 1.474 3 4
CH3OC2H5 Ethane, methoxy- 1.466 1 2
    1.469 2 3
C3O2 Carbon suboxide 1.194 2 4
    1.194 3 5
BeCO3 Beryllium Carbonate 1.469 1 4
    1.204 1 2
    1.469 1 5
MgCO3 Magnesium Carbonate 1.221 1 2
    1.436 1 5
    1.436 1 4
CF3OH trifluoromethanol 1.374 1 2
CHOCOOH oxo acetic acid 1.246 1 3
    1.226 2 4
    1.379 2 5
C3H2O2 Propiolic acid 1.389 1 4
    1.233 1 5
CHCl2CHO dichloroacetaldehyde 1.238 2 6
C3H3NO Isoxazole 1.406 2 5
C3H3NO Oxazole 1.399 1 2
    1.415 1 5
CH3NO3 Methyl nitrate 1.495 4 5
C3H4O2 β–Propiolactone 1.211 2 3
    1.442 1 2
    1.533 1 7
C3H4O2 Methyl glyoxal 1.243 1 4
    1.245 2 5
HOCH2COOH Hydroxyacetic acid 1.458 1 5
    1.236 2 4
    1.379 2 3
C4H4O Furan 1.419 1 2
    1.419 1 3
C2H4O3 trioxolane124 2.280 2 4
    2.280 3 5
    1.471 1 3
    1.471 1 2
C3H4O2 propanedial 1.244 2 4
    1.246 3 5
C2H4O3 1,2,3-trioxolane 1.459 2 4
    1.459 3 5
C3H4O2 propenalol 1.271 2 4
    1.374 3 5
HOCHCCHOH allenediol 1.418 2 4
    1.418 3 5
H2NCH2COOH Glycine 1.392 1 3
    1.233 1 2
CH2CHCONH2 Acrylamide 1.250 2 4
CH3OCH2CN Methoxyacetonitrile 1.477 1 2
    1.462 2 3
C3H5ClO Oxirane, (chloromethyl)- 1.526 4 5
    1.518 3 5
CH3CH2COOH Propanoic Acid 1.232 1 5
    1.395 1 4
CH3COOCH3 methyl acetate 1.394 2 4
    1.233 2 3
    1.486 4 5
CH2CHOCHCH2 Vinyl ether 1.416 1 2
    1.423 1 3
C2H6N2O Urea, methyl- 1.248 7 11
C3H6O2 1,3-Dioxolane 1.474 1 5
    1.474 1 4
    1.484 2 4
    1.484 3 5
C4H6O Cyclobutanone 1.229 1 2
C4H6O Furan, 2,3-dihydro- 1.422 4 5
    1.509 5 11
C4H6O Furan, 2,5-dihydro- 1.488 1 2
    1.488 1 5
CHOCHCHCH3 2-Butenal 1.247 4 5
C4H6O cis-2-butenal 1.249 1 5
C3H7NO dimethylformamide 1.247 1 2
C3H7NO Propanamide 2.311 4 5
C3H8O2 Propylene glycol 1.468 1 8
    1.487 3 5
CHOCH(CH3)CH3 Propanal, 2-methyl- 1.243 11 13
CH3COCH2CH3 2-Butanone 1.246 2 5
C3H8O2 Methane, dimethoxy- 1.444 1 4
    1.444 1 5
    1.469 4 6
    1.469 5 7
C2H3OC2H5 Ethene, ethoxy- 1.414 4 6
    1.479 6 7
CHOCH2CH2CH3 Butanal 1.246 11 13
C3H8O2 1,3-Propanediol 1.465 3 7
    1.485 2 6
C4H8O Cyclobutanol 1.447 1 5
C3H8O2 Hydroperoxide, 1-methylethyl 1.491 3 12
C4H10O Ethoxy ethane 1.469 1 2
    1.469 1 3
C4H10O 1-Butanol 1.474 1 5
C4H10O Ethanol, 1,1-dimethyl- 1.481 1 15
C4H10O 1-Propanol, 2-methyl- 1.475 2 5
C4H10O Propane, 2-methoxy- 1.469 1 5
    1.478 5 14
C4H10O 2-Butanol, (.+/-.)- 1.481 1 6
Na2CO3 Sodium Carbonate 1.303 1 3
    1.419 1 2
    1.303 1 4
CF3OF Trifluoromethylhypofluorite 1.430 1 2
ClCOClCO Oxalyl chloride 1.206 2 4
    1.206 1 3
CF3CHO trifluoroacetaldehyde 1.237 2 3
CCl3CHO trichloroacetaldehyde 1.232 2 3
C2H2O4 Oxalic Acid 1.232 1 5
    1.363 1 3
    1.363 2 4
    1.232 2 6
CF3COOH trifluoroacetic acid 1.225 2 4
    1.376 2 3
C2H3NO3 Oxamic acid 1.254 2 3
    1.369 1 5
    1.230 1 4
C4H3ClO Furan, 2-chloro 1.401 1 5
    1.427 4 5
C2H4CO3 Ethylene carbonate 1.204 1 2
    1.448 1 3
    1.448 1 4
    1.448 4 6
    1.448 3 5
C2H4N2O2 Oxalamide 1.251 1 3
    1.251 2 4
C2H5NO3 Nitric acid, ethyl ester 1.502 2 5
C4H6O2 Crotonic Acid 1.399 1 5
    1.235 1 6
C4H6O2 2,3-Butanedione 1.245 1 5
    1.245 2 6
C5H6O 2-methylfuran 1.421 1 3
    1.421 1 2
C5H6O 3-Methylfuran 1.421 1 2
    1.418 1 3
C4H6OS Dihydro-3-(2H)-thiophenone 1.239 1 11
C4H6OS Dihydro-2-(3H)-thiophenone 1.223 10 11
CH3CH(NH2)COOH Alanine 1.232 4 6
    1.374 4 5
NH2CH2CH2COOH β–alanine 1.373 4 5
    1.232 4 6
CH3NHCH2COOH Sarcosine 1.230 4 6
    1.377 4 5
C3H7ONO Propyl nitrite 1.479 3 4
C4H7NO 2-Pyrrolidinone 1.242 2 6
C4H7NO Oxazole, 4,5-dihydro-2-methyl- 2.418 2 5
    1.096 5 6
C4H7NO Ethoxyacetonitrile 1.477 2 3
    1.466 3 4
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1.254 1 2
C5H8O 2H-Pyran, 3,4-dihydro- 1.414 2 14
    1.483 13 14
C5H8O Cyclopentanone 1.239 1 2
C4H8O2 Ethyl acetate 1.233 2 4
    1.393 2 3
    1.491 3 5
C4H8O2 1,3-Dioxane 1.455 1 2
    1.455 1 3
    1.480 3 5
    1.480 2 4
C5H8O Methyl cyclopropyl ketone 1.249 1 2
C4H8O2 Butanoic acid 1.232 1 6
    1.400 1 5
C5H10O 2-methylbutyraldehyde 1.244 1 6
C5H10O 3-Pentanone 1.247 1 2
C4H10O2 1,3-Butanediol 1.475 3 14
    1.480 1 9
C5H10O Pentanal 1.245 1 6
C4H10O2 1,4-Butanediol 1.474 1 3
    1.474 2 4
C4H10O2 Ethane, 1,2-dimethoxy- 1.466 2 3
    1.466 2 6
    1.466 1 5
    1.466 1 4
C5H12O 3-Pentanol 1.482 1 6
CF3COF trifluoroacetyl fluoride 1.207 2 3
CF3COO- trifluoro acetate anion 1.268 2 6
    1.272 2 7
C4H2O3 Maleic Anhydride 1.218 2 4
    1.218 3 5
    1.438 1 2
    1.438 1 3
C5H4O2 4-Cyclopentene-1,3-dione 1.240 3 7
    1.240 2 6
C5H4O2 furfural 1.248 6 7
    1.415 1 2
    1.415 1 4
C6H6O 2,5-Cyclohexadienone 1.252 1 7
HO2CCHNH2CH2OH Serine 1.234 1 3
    1.376 1 2
    1.446 5 6
C5H8O2 Acetylacetone 1.245 3 7
    1.245 2 6
C6H10O cyclohexanone 1.246 1 7
C3H7OC3H7 di-n-propyl ether 1.470 1 2
    1.470 1 3
C6H4O2 parabenzoquinone 1.251 2 8
    1.251 1 7
C6H5OCH3 Anisole 1.405 1 7
    1.470 7 8
C5H9NO2 Proline 1.382 6 8
    1.229 6 7
C3H3N3O3 cyanuric acid 1.235 1 7
    1.235 3 9
    1.235 2 8
C6H5COOH benzoic acid 1.235 7 8
    1.393 7 9
CH3COC6H5 acetophenone 1.250 2 4
C6H12O6 Inositol 1.458 2 8
    1.458 3 9
    1.458 6 12
    1.458 1 7
    1.458 4 10
    1.458 5 11