Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
CO- |
carbon monoxide anion |
1.267 |
1 |
2 |
CO |
Carbon monoxide |
1.183 |
1 |
2 |
CO+ |
carbon monoxide cation |
1.199 |
1 |
2 |
HCO- |
formyl anion |
1.273 |
1 |
3 |
HCO |
Formyl radical |
1.227 |
1 |
3 |
HCO+ |
Formyl cation |
1.177 |
1 |
3 |
COH+ |
Carbon Monoxide, protonated |
1.217 |
1 |
2 |
H2CO- |
formaldehyde anion |
1.336 |
1 |
2 |
H2CO |
Formaldehyde |
1.244 |
1 |
2 |
H2CO+ |
formaldehyde cation |
1.290 |
1 |
2 |
HOCH |
hydroxycarbene |
1.359 |
1 |
2 |
CH3O- |
methoxy anion |
1.317 |
1 |
2 |
CH3O+ |
Methoxy cation |
1.449 |
1 |
2 |
CH2OH |
Hydroxymethyl radical |
1.402 |
1 |
2 |
CH2OH+ |
hydroxymethyl cation |
1.301 |
1 |
2 |
CH3OH- |
Methyl alcohol anion |
2.181 |
1 |
2 |
CH3OH |
Methyl alcohol |
1.456 |
1 |
2 |
CH3OH+ |
Methyl alcohol cation |
1.480 |
1 |
2 |
CH3OH2+ |
Methanol, protonated |
1.511 |
1 |
2 |
CO2- |
Carbon dioxide anion |
1.296 |
1 |
2 |
|
|
1.296 |
1 |
3 |
CO2 |
Carbon dioxide |
1.221 |
1 |
2 |
|
|
1.221 |
1 |
3 |
CO2+ |
Carbon dioxide cation |
1.261 |
1 |
2 |
|
|
1.261 |
1 |
3 |
CCO |
Dicarbon monoxide |
1.232 |
2 |
3 |
NCO- |
cyanate |
1.267 |
2 |
3 |
NCO |
isocyanato radical |
1.260 |
2 |
3 |
OCS |
Carbonyl sulfide |
1.214 |
1 |
2 |
OCS+ |
Carbonyl sulfide cation |
1.204 |
1 |
2 |
OCSe |
Carbonyl selenide |
1.208 |
1 |
2 |
FCO |
Carbonyl fluoride |
1.235 |
2 |
3 |
FCO+ |
Carbonyl fluoride cation |
1.199 |
2 |
3 |
ClCO |
carbonyl monochloride |
1.211 |
2 |
3 |
HOCN |
cyanic acid |
1.364 |
2 |
3 |
HOCO |
Hydrocarboxyl radical |
1.412 |
1 |
2 |
|
|
1.235 |
1 |
3 |
HOCO+ |
Hydrocarboxyl cation |
1.301 |
1 |
2 |
|
|
1.198 |
1 |
3 |
HCOO |
formate neutral radical |
1.245 |
1 |
3 |
|
|
1.409 |
1 |
4 |
HCO2- |
formate anion |
1.292 |
1 |
3 |
|
|
1.292 |
1 |
4 |
HCCO |
ketenyl radical |
1.265 |
1 |
3 |
HFCO |
formyl fluoride |
1.239 |
1 |
2 |
HFCO+ |
formyl fluoride cation |
1.348 |
1 |
2 |
COHCl |
Formyl chloride |
1.225 |
1 |
2 |
COHBr |
Formyl bromide |
1.234 |
1 |
2 |
HCOOH |
Formic acid |
1.406 |
1 |
2 |
|
|
1.243 |
1 |
3 |
C2H2O |
Oxirene |
1.531 |
1 |
2 |
|
|
1.531 |
1 |
3 |
CH2O2 |
Dioxirane |
1.456 |
1 |
4 |
|
|
1.456 |
1 |
5 |
CH2CO |
Ketene |
1.214 |
2 |
3 |
HCCOH |
ethynol |
1.366 |
1 |
3 |
H2COO |
Dioxymethyl radical |
2.319 |
2 |
5 |
|
|
1.340 |
1 |
2 |
H2COO+ |
dioxymethyl cation |
2.327 |
2 |
5 |
|
|
1.320 |
1 |
2 |
CHONH2 |
formamide |
1.245 |
1 |
2 |
CH3OO- |
methylperoxy anion |
1.471 |
1 |
2 |
CH3OO |
methylperoxy radical |
1.500 |
1 |
2 |
CH3OO+ |
methylperoxy cation |
1.558 |
1 |
2 |
CH3CO |
Acetyl radical |
1.229 |
2 |
3 |
CH3CO+ |
acetyl cation |
1.181 |
2 |
3 |
CH2CHO |
Vinyloxy radical |
1.308 |
1 |
4 |
CNOH3 |
1,2-oxaziridine |
1.455 |
1 |
3 |
CH2OOH |
CH2OOH radical |
1.412 |
1 |
2 |
HOCHNH |
hydroxymethylimine |
1.391 |
1 |
2 |
BH3CO |
Borane carbonyl |
1.185 |
2 |
3 |
CH2COH+ |
ketene, protonated |
1.282 |
2 |
3 |
NaOCH3 |
Sodium methoxide |
1.356 |
2 |
3 |
CH2FOH |
fluoromethanol |
1.450 |
1 |
3 |
CH3OCl |
methyl hypochlorite |
1.475 |
1 |
3 |
CH3CHO |
Acetaldehyde |
1.245 |
1 |
3 |
CH3CHO+ |
acetaldehyde cation |
1.299 |
1 |
3 |
C2H4O |
Ethylene oxide |
1.466 |
1 |
2 |
|
|
1.466 |
1 |
3 |
C2H4O+ |
ethylene oxide cation |
1.542 |
1 |
2 |
|
|
1.542 |
1 |
3 |
CH2(OH)2 |
methanediol |
1.454 |
1 |
2 |
|
|
1.454 |
1 |
3 |
CH2CHOH |
ethenol |
1.399 |
2 |
3 |
H2CONH2+ |
protonated formamide |
1.338 |
1 |
2 |
NH2CHOH+ |
Formamide, O-protonated |
1.338 |
1 |
2 |
CH3CH2O |
Ethoxy radical |
1.450 |
2 |
3 |
CH3CHOH |
1-hydroxy-ethyl radical |
1.408 |
1 |
3 |
CH3CHOH+ |
acetaldehyde, protonated |
1.314 |
1 |
3 |
NH2CH2OH |
aminomethanol |
1.458 |
2 |
3 |
CH2CH2OH |
2-hydroxy ethyl radical |
1.475 |
1 |
2 |
CH3OCH2 |
methoxymethyl radical |
1.466 |
1 |
2 |
|
|
1.403 |
1 |
3 |
CH3OHH2O |
methanol water dimer |
1.442 |
2 |
4 |
CH3CH2OH |
Ethanol |
1.460 |
2 |
3 |
CH3OCH3 |
Dimethyl ether |
1.458 |
1 |
2 |
|
|
1.458 |
1 |
3 |
C3O |
Tricarbon monoxide |
1.208 |
3 |
4 |
CO3-- |
carbonate |
1.362 |
1 |
2 |
|
|
1.362 |
1 |
3 |
|
|
1.362 |
1 |
4 |
CF2O |
Carbonic difluoride |
1.240 |
1 |
2 |
CF2O+ |
Carbonic difluoride cation |
1.384 |
1 |
2 |
COFCl |
Carbonic chloride fluoride |
1.230 |
1 |
2 |
COBr2 |
Carbonic dibromide |
1.230 |
1 |
2 |
HCO3- |
bicarbonate anion |
1.539 |
1 |
2 |
|
|
1.279 |
1 |
4 |
|
|
1.286 |
1 |
5 |
C2H2O2 |
Ethanedial |
1.249 |
1 |
5 |
|
|
1.249 |
2 |
6 |
H2CO3 |
Carbonic acid |
1.247 |
1 |
2 |
|
|
1.412 |
1 |
3 |
|
|
1.412 |
1 |
4 |
C3H2O |
Propadienal |
1.224 |
3 |
4 |
CH3COO- |
acetate anion |
1.285 |
2 |
6 |
|
|
1.285 |
2 |
7 |
HOCH2CN |
cyanomethanol |
1.456 |
1 |
3 |
NH2COOH |
Carbamic acid |
1.246 |
1 |
2 |
|
|
1.421 |
1 |
4 |
CH3NCO |
methylisocyante |
1.220 |
3 |
4 |
H3CO3+ |
carbonic acid, protonated |
1.350 |
1 |
2 |
|
|
1.350 |
1 |
3 |
|
|
1.350 |
1 |
4 |
CH2ClCHO |
chloroacetaldehyde |
1.244 |
2 |
4 |
NH2CONH2 |
Urea |
1.245 |
1 |
2 |
CH2CHCHO |
Acrolein |
1.251 |
1 |
4 |
CHOCH2OH |
hydroxy acetaldehyde |
1.446 |
1 |
3 |
|
|
1.251 |
2 |
4 |
C3H4O |
Cyclopropanone |
1.237 |
1 |
2 |
C3H4O |
allenol |
1.414 |
1 |
4 |
NH3COOH+ |
protonated Carbamic acid |
1.226 |
1 |
2 |
|
|
1.372 |
1 |
4 |
C2H4O2 |
1,3-dioxetane |
1.480 |
1 |
3 |
|
|
1.480 |
2 |
3 |
|
|
1.480 |
2 |
4 |
|
|
1.480 |
1 |
4 |
NH2COOH2+ |
Carbamic acid, O-protonated |
1.360 |
1 |
2 |
|
|
1.357 |
1 |
4 |
HCONHCH3 |
N-methylformamide |
1.253 |
1 |
2 |
CH3COCH2 |
Acetonyl radical |
1.303 |
1 |
2 |
C2H5OO |
ethylperoxy radical |
1.508 |
2 |
3 |
CH5N2O+ |
urea, N-protonated |
1.224 |
1 |
2 |
CH3C(OH)=NH |
Ethaninidic acid |
1.398 |
1 |
4 |
H2NCOHNH2+ |
urea, protonated |
1.368 |
1 |
2 |
CH2FCH2OH |
2-fluoroethanol |
1.451 |
1 |
3 |
CH2ClCH2OH |
2-Chloroethanol |
1.459 |
1 |
4 |
CH3COCH3- |
acetone anion |
1.328 |
1 |
2 |
CH3COCH3 |
Acetone |
1.247 |
1 |
2 |
C3H6O |
2-Propen-1-ol |
1.464 |
1 |
4 |
CH3CH2CHO |
Propanal |
1.244 |
3 |
4 |
C3H6O |
Oxetane |
1.490 |
1 |
3 |
|
|
1.490 |
1 |
4 |
CH3OOCH3 |
dimethylperoxide |
1.467 |
1 |
3 |
|
|
1.467 |
2 |
4 |
C3H5OH |
Cyclopropanol |
1.437 |
1 |
4 |
C3H6O |
Acetone enol |
1.406 |
2 |
4 |
CH2ClCH2OH2+ |
2-chloroethanol, protonated |
1.530 |
1 |
4 |
HOCH2CH2NH2 |
monoethanolamine |
1.447 |
3 |
4 |
C3H7OH |
1-Propanol |
1.459 |
3 |
4 |
CH3OC2H5 |
Ethane, methoxy- |
1.456 |
1 |
2 |
|
|
1.462 |
2 |
3 |
C3O2 |
Carbon suboxide |
1.215 |
2 |
4 |
|
|
1.215 |
3 |
5 |
BeCO3 |
Beryllium Carbonate |
1.232 |
1 |
2 |
|
|
1.468 |
1 |
4 |
|
|
1.468 |
1 |
5 |
MgCO3 |
Magnesium Carbonate |
1.252 |
1 |
2 |
|
|
1.436 |
1 |
4 |
|
|
1.436 |
1 |
5 |
CaCO3 |
Calcium Carbonate |
1.264 |
1 |
2 |
|
|
1.410 |
1 |
4 |
|
|
1.410 |
1 |
5 |
CF3OH |
trifluoromethanol |
1.451 |
1 |
2 |
CHOCOOH |
oxo acetic acid |
1.258 |
1 |
3 |
|
|
1.246 |
2 |
4 |
|
|
1.393 |
2 |
5 |
C3H2O2 |
Propiolic acid |
1.414 |
1 |
4 |
|
|
1.251 |
1 |
5 |
CHOOCHO |
diformyl ether |
1.237 |
2 |
4 |
|
|
1.237 |
3 |
5 |
|
|
1.432 |
1 |
2 |
|
|
1.432 |
1 |
3 |
CHCl2CHO |
dichloroacetaldehyde |
1.242 |
2 |
6 |
C3H3NO |
Isoxazole |
1.393 |
3 |
5 |
C3H3NO |
Oxazole |
1.400 |
1 |
2 |
|
|
1.400 |
1 |
5 |
C3H4O2 |
Methyl glyoxal |
1.247 |
1 |
4 |
|
|
1.250 |
2 |
5 |
HOCH2COOH |
Hydroxyacetic acid |
1.395 |
2 |
3 |
|
|
1.255 |
2 |
4 |
|
|
1.449 |
1 |
5 |
C4H4O |
Furan |
1.399 |
1 |
2 |
|
|
1.399 |
1 |
3 |
C2H4O3 |
trioxolane124 |
2.240 |
2 |
4 |
|
|
2.240 |
3 |
5 |
|
|
1.472 |
1 |
2 |
|
|
1.472 |
1 |
3 |
C3H4O2 |
propanedial |
1.244 |
2 |
4 |
|
|
1.244 |
3 |
5 |
CH3COCCH |
3-butyn-2-one |
1.253 |
2 |
3 |
C2H4O3 |
1,2,3-trioxolane |
1.474 |
2 |
4 |
|
|
1.474 |
3 |
5 |
C3H4O2 |
propenalol |
1.318 |
2 |
4 |
|
|
1.318 |
3 |
5 |
HOCHCCHOH |
allenediol |
1.413 |
2 |
4 |
|
|
1.413 |
3 |
5 |
CH3OCH2CN |
Methoxyacetonitrile |
1.464 |
1 |
2 |
|
|
1.458 |
2 |
3 |
CH3CH2COOH |
Propanoic Acid |
1.413 |
1 |
4 |
|
|
1.245 |
1 |
5 |
CH2CHOCHCH2 |
Vinyl ether |
1.412 |
1 |
2 |
|
|
1.416 |
1 |
3 |
HCOOC2H5 |
Ethyl formate |
1.475 |
2 |
3 |
|
|
1.243 |
4 |
5 |
|
|
1.410 |
3 |
4 |
C4H6O |
Furan, 2,5-dihydro- |
1.473 |
1 |
2 |
|
|
1.473 |
1 |
5 |
C4H6O |
cis-2-butenal |
1.252 |
1 |
5 |
C3H7NO |
dimethylformamide |
1.246 |
1 |
2 |
CH3COCH2CH3 |
2-Butanone |
1.246 |
2 |
5 |
C3H8O2 |
Methane, dimethoxy- |
1.456 |
1 |
4 |
|
|
1.456 |
1 |
5 |
|
|
1.457 |
4 |
6 |
|
|
1.457 |
5 |
7 |
C3H8O2 |
1,3-Propanediol |
1.470 |
2 |
6 |
|
|
1.448 |
3 |
7 |
C4H10O |
1-Butanol |
1.460 |
1 |
5 |
C4H10O |
1-Propanol, 2-methyl- |
1.455 |
2 |
5 |
C4H10O |
Methyl propyl ether |
1.456 |
1 |
2 |
|
|
1.462 |
2 |
3 |
C2O4-- |
oxalate anion |
1.308 |
1 |
3 |
|
|
1.308 |
1 |
4 |
|
|
1.308 |
2 |
5 |
|
|
1.308 |
2 |
6 |
Na2CO3 |
Sodium Carbonate |
1.408 |
1 |
2 |
|
|
1.326 |
1 |
3 |
|
|
1.326 |
1 |
4 |
CF3OF |
Trifluoromethylhypofluorite |
1.505 |
1 |
2 |
ClCOClCO |
Oxalyl chloride |
1.227 |
1 |
3 |
|
|
1.227 |
2 |
4 |
CF3CHO |
trifluoroacetaldehyde |
1.242 |
2 |
3 |
CCl3CHO |
trichloroacetaldehyde |
1.237 |
2 |
3 |
C2H2O4 |
Oxalic Acid |
1.361 |
1 |
3 |
|
|
1.361 |
2 |
4 |
|
|
1.266 |
1 |
5 |
|
|
1.266 |
2 |
6 |
C3H2O3 |
vinylene carbonate |
1.235 |
1 |
2 |
|
|
1.445 |
1 |
3 |
|
|
1.445 |
1 |
4 |
|
|
1.417 |
3 |
5 |
|
|
1.417 |
4 |
6 |
CF3COOH |
trifluoroacetic acid |
1.407 |
2 |
3 |
|
|
1.244 |
2 |
4 |
C2H3NO3 |
Oxamic acid |
1.273 |
2 |
3 |
|
|
1.247 |
1 |
4 |
|
|
1.378 |
1 |
5 |
C4H3ClO |
Furan, 2-chloro |
1.403 |
4 |
5 |
|
|
1.399 |
1 |
5 |
C2H4CO3 |
Ethylene carbonate |
1.235 |
1 |
2 |
|
|
1.437 |
1 |
3 |
|
|
1.437 |
1 |
4 |
|
|
1.462 |
3 |
5 |
|
|
1.462 |
4 |
6 |
C2H4O4 |
Formic acid dimer |
1.286 |
1 |
3 |
|
|
1.286 |
2 |
4 |
|
|
1.334 |
1 |
5 |
|
|
1.334 |
2 |
6 |
C2H5NO3 |
Nitric acid, ethyl ester |
1.477 |
2 |
5 |
C4H6O2 |
γ–Butyrolactone |
1.427 |
1 |
5 |
|
|
1.470 |
4 |
5 |
|
|
1.240 |
1 |
6 |
C4H6O2 |
Crotonic Acid |
1.417 |
1 |
5 |
|
|
1.251 |
1 |
6 |
C3H6O3 |
1,3,5-Trioxane |
1.463 |
1 |
4 |
|
|
1.463 |
2 |
4 |
|
|
1.463 |
3 |
5 |
|
|
1.463 |
1 |
5 |
|
|
1.463 |
3 |
6 |
|
|
1.463 |
2 |
6 |
C4H6O2 |
2,3-Butanedione |
1.249 |
1 |
5 |
|
|
1.249 |
2 |
6 |
C5H6O |
2-methylfuran |
1.405 |
1 |
2 |
|
|
1.398 |
1 |
3 |
C5H6O |
Pentadienal |
1.253 |
1 |
2 |
C5H6O |
3-Methylfuran |
1.395 |
1 |
2 |
|
|
1.393 |
1 |
3 |
HCONH2CN2H4 |
formamide aminomethanimine dimer |
1.299 |
4 |
5 |
C3H7ONO |
Propyl nitrite |
1.481 |
3 |
4 |
C4H7NO |
Ethoxyacetonitrile |
1.467 |
2 |
3 |
|
|
1.465 |
3 |
4 |
NH(CH3)CONH(CH3) |
Urea, N,N'-dimethyl- |
1.246 |
1 |
2 |
C5H8O |
Cyclopentanone |
1.242 |
1 |
2 |
C4H8O2 |
Ethyl acetate |
1.418 |
2 |
3 |
|
|
1.244 |
2 |
4 |
|
|
1.473 |
3 |
5 |
C4H8O2 |
1,3-Dioxane |
1.460 |
1 |
2 |
|
|
1.460 |
1 |
3 |
|
|
1.466 |
2 |
4 |
|
|
1.466 |
3 |
5 |
C5H8O |
Methyl cyclopropyl ketone |
1.248 |
1 |
2 |
C4H8O2 |
Butanoic acid |
1.414 |
1 |
5 |
|
|
1.246 |
1 |
6 |
C5H10O |
2-methylbutyraldehyde |
1.244 |
1 |
6 |
C5H10O |
3-Pentanone |
1.245 |
1 |
2 |
C5H10O |
Pentanal |
1.244 |
1 |
6 |
CF3COF |
trifluoroacetyl fluoride |
1.239 |
2 |
3 |
CF3COO- |
trifluoro acetate anion |
1.272 |
2 |
6 |
|
|
1.273 |
2 |
7 |
C4H2O3 |
Maleic Anhydride |
1.242 |
2 |
4 |
|
|
1.242 |
3 |
5 |
|
|
1.443 |
1 |
2 |
|
|
1.443 |
1 |
3 |
C5H4O2 |
4-Cyclopentene-1,3-dione |
1.248 |
2 |
6 |
|
|
1.248 |
3 |
7 |
C5H4O2 |
furfural |
1.252 |
6 |
7 |
|
|
1.392 |
1 |
2 |
|
|
1.409 |
1 |
4 |
C6H6O |
2,5-Cyclohexadienone |
1.260 |
1 |
7 |
HO2CCHNH2CH2OH |
Serine |
1.382 |
1 |
2 |
|
|
1.240 |
1 |
3 |
|
|
1.428 |
5 |
6 |
C5H8O2 |
Acetylacetone |
1.246 |
2 |
6 |
|
|
1.246 |
3 |
7 |
C6H10O |
cyclohexanone |
1.246 |
1 |
7 |
C6H12O |
Oxepane |
1.458 |
1 |
2 |
|
|
1.464 |
1 |
7 |
C3H7OC3H7 |
di-n-propyl ether |
1.461 |
1 |
2 |
|
|
1.461 |
1 |
3 |
C6H4O2 |
parabenzoquinone |
1.263 |
1 |
7 |
|
|
1.263 |
2 |
8 |
C6H5CHO |
benzaldehyde |
1.250 |
7 |
8 |
C6H5OCH3 |
Anisole |
1.358 |
1 |
7 |
|
|
1.408 |
7 |
8 |
C5H9NO2 |
Proline |
1.246 |
6 |
7 |
|
|
1.397 |
6 |
8 |
C6H12O2 |
Hexanoic acid |
1.414 |
6 |
7 |
|
|
1.245 |
6 |
8 |
C6H12O2 |
Methyl pivalate |
1.422 |
3 |
6 |
|
|
1.244 |
3 |
7 |
|
|
1.467 |
6 |
8 |
C3H3N3O3 |
cyanuric acid |
1.244 |
1 |
7 |
|
|
1.244 |
2 |
8 |
|
|
1.244 |
3 |
9 |
C6H5COOH |
benzoic acid |
1.250 |
7 |
8 |
|
|
1.414 |
7 |
9 |
CH3COC6H5 |
acetophenone |
1.252 |
2 |
4 |
C6H12O6 |
Inositol |
1.452 |
1 |
7 |
|
|
1.452 |
2 |
8 |
|
|
1.452 |
3 |
9 |
|
|
1.452 |
4 |
10 |
|
|
1.452 |
5 |
11 |
|
|
1.452 |
6 |
12 |