Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
CO- |
carbon monoxide anion |
1.108 |
1 |
2 |
CO |
Carbon monoxide |
1.102 |
1 |
2 |
CO+ |
carbon monoxide cation |
1.085 |
1 |
2 |
HCO- |
formyl anion |
1.209 |
1 |
3 |
HCO |
Formyl radical |
1.149 |
1 |
3 |
HCO+ |
Formyl cation |
1.076 |
1 |
3 |
COH+ |
Carbon Monoxide, protonated |
1.132 |
1 |
2 |
H2CO- |
formaldehyde anion |
1.200 |
1 |
2 |
H2CO |
Formaldehyde |
1.177 |
1 |
2 |
H2CO+ |
formaldehyde cation |
1.202 |
1 |
2 |
HOCH |
hydroxycarbene |
1.289 |
1 |
2 |
CH3O- |
methoxy anion |
1.323 |
1 |
2 |
CH3O+ |
Methoxy cation |
1.406 |
1 |
2 |
CH2OH |
Hydroxymethyl radical |
1.352 |
1 |
2 |
CH2OH+ |
hydroxymethyl cation |
1.226 |
1 |
2 |
CH3OH- |
Methyl alcohol anion |
1.398 |
1 |
2 |
CH3OH+ |
Methyl alcohol cation |
1.467 |
1 |
2 |
CH3OH2+ |
Methanol, protonated |
1.504 |
1 |
2 |
CO2- |
Carbon dioxide anion |
1.210 |
1 |
2 |
|
|
1.210 |
1 |
3 |
CO2 |
Carbon dioxide |
1.135 |
1 |
2 |
|
|
1.135 |
1 |
3 |
CO2+ |
Carbon dioxide cation |
1.156 |
1 |
2 |
|
|
1.156 |
1 |
3 |
CCO |
Dicarbon monoxide |
1.127 |
2 |
3 |
NCO- |
cyanate |
1.205 |
2 |
3 |
NCO |
isocyanato radical |
1.146 |
2 |
3 |
OCS |
Carbonyl sulfide |
1.122 |
1 |
2 |
OCS+ |
Carbonyl sulfide cation |
1.093 |
1 |
2 |
OCSe |
Carbonyl selenide |
1.116 |
1 |
2 |
FCO |
Carbonyl fluoride |
1.143 |
2 |
3 |
FCO+ |
Carbonyl fluoride cation |
1.085 |
2 |
3 |
ClCO |
carbonyl monochloride |
1.128 |
2 |
3 |
HOCO |
Hydrocarboxyl radical |
1.314 |
1 |
2 |
|
|
1.152 |
1 |
3 |
HOCO+ |
Hydrocarboxyl cation |
1.206 |
1 |
2 |
|
|
1.092 |
1 |
3 |
HCOO |
formate neutral radical |
1.170 |
1 |
3 |
|
|
1.319 |
1 |
4 |
HCCO |
ketenyl radical |
1.145 |
1 |
3 |
HFCO+ |
formyl fluoride cation |
1.235 |
1 |
2 |
COHCl |
Formyl chloride |
1.157 |
1 |
2 |
COHBr |
Formyl bromide |
1.154 |
1 |
2 |
HCOOH |
Formic acid |
1.318 |
1 |
2 |
|
|
1.175 |
1 |
3 |
C2H2O |
Oxirene |
1.457 |
1 |
2 |
|
|
1.457 |
1 |
3 |
CH2CO |
Ketene |
1.133 |
2 |
3 |
H2COO |
Dioxymethyl radical |
2.235 |
2 |
5 |
|
|
1.195 |
1 |
2 |
H2COO+ |
dioxymethyl cation |
2.203 |
2 |
5 |
|
|
1.225 |
1 |
2 |
CHONH2 |
formamide |
1.186 |
1 |
2 |
CH3OO+ |
methylperoxy cation |
1.547 |
1 |
2 |
CH3CO+ |
acetyl cation |
1.084 |
2 |
3 |
CNOH3 |
1,2-oxaziridine |
1.366 |
1 |
3 |
HOCHNH |
hydroxymethylimine |
1.324 |
1 |
2 |
BH3CO |
Borane carbonyl |
1.097 |
2 |
3 |
CH2COH+ |
ketene, protonated |
1.207 |
2 |
3 |
CH2FOH |
fluoromethanol |
1.360 |
1 |
3 |
CH3CHO |
Acetaldehyde |
1.180 |
1 |
3 |
CH3CHO+ |
acetaldehyde cation |
1.212 |
1 |
3 |
C2H4O |
Ethylene oxide |
1.397 |
1 |
2 |
|
|
1.397 |
1 |
3 |
C2H4O+ |
ethylene oxide cation |
1.492 |
1 |
2 |
|
|
1.492 |
1 |
3 |
H2CONH2+ |
protonated formamide |
1.265 |
1 |
2 |
NH2CHOH+ |
Formamide, O-protonated |
1.265 |
1 |
2 |
CH3CH2O |
Ethoxy radical |
1.382 |
2 |
3 |
CH3CHOH |
1-hydroxy-ethyl radical |
1.360 |
1 |
3 |
CH3CH2OH |
Ethanol |
1.403 |
2 |
3 |
CH3OCH3 |
Dimethyl ether |
1.388 |
1 |
2 |
|
|
1.388 |
1 |
3 |
C3O |
Tricarbon monoxide |
1.116 |
3 |
4 |
CF2O |
Carbonic difluoride |
1.150 |
1 |
2 |
CF2O+ |
Carbonic difluoride cation |
1.254 |
1 |
2 |
COFCl |
Carbonic chloride fluoride |
1.150 |
1 |
2 |
COBr2 |
Carbonic dibromide |
1.147 |
1 |
2 |
C2H2O2 |
Ethanedial |
1.176 |
1 |
5 |
|
|
1.176 |
2 |
6 |
C3H2O |
Propadienal |
1.140 |
3 |
4 |
CH3NCO |
methylisocyante |
1.147 |
3 |
4 |
NH2CONH2 |
Urea |
1.196 |
1 |
2 |
CH2CHCHO |
Acrolein |
1.182 |
1 |
4 |
CH3COCH2 |
Acetonyl radical |
1.216 |
1 |
2 |
CH2FCH2OH |
2-fluoroethanol |
1.394 |
1 |
3 |
CH3COCH3 |
Acetone |
1.185 |
1 |
2 |
CH3CH2CHO |
Propanal |
1.181 |
3 |
4 |
C3H7OH |
1-Propanol |
1.403 |
3 |
4 |
C3O2 |
Carbon suboxide |
1.129 |
2 |
4 |
|
|
1.129 |
3 |
5 |
C3H2O2 |
Propiolic acid |
1.318 |
1 |
4 |
|
|
1.176 |
1 |
5 |
C3H3NO |
Isoxazole |
1.315 |
3 |
5 |
C4H4O |
Furan |
1.339 |
1 |
2 |
|
|
1.339 |
1 |
3 |
C2H4O3 |
1,2,3-trioxolane |
1.403 |
2 |
4 |
|
|
1.403 |
3 |
5 |
C3H7NO |
dimethylformamide |
1.191 |
1 |
2 |
C2O4-- |
oxalate anion |
1.240 |
1 |
3 |
|
|
1.240 |
1 |
4 |
|
|
1.240 |
2 |
5 |
|
|
1.240 |
2 |
6 |
CF3OF |
Trifluoromethylhypofluorite |
1.367 |
1 |
2 |
C3H2O3 |
vinylene carbonate |
1.164 |
1 |
2 |
|
|
1.335 |
1 |
3 |
|
|
1.335 |
1 |
4 |
|
|
1.367 |
3 |
5 |
|
|
1.367 |
4 |
6 |
C2H4O4 |
Formic acid dimer |
1.189 |
1 |
3 |
|
|
1.295 |
1 |
5 |
|
|
1.189 |
2 |
4 |
|
|
1.295 |
2 |
6 |
C4H6O2 |
γ–Butyrolactone |
1.330 |
1 |
5 |
|
|
1.174 |
1 |
6 |
|
|
1.416 |
4 |
5 |
C3H6O3 |
1,3,5-Trioxane |
1.384 |
1 |
4 |
|
|
1.384 |
1 |
5 |
|
|
1.384 |
2 |
4 |
|
|
1.384 |
2 |
6 |
|
|
1.384 |
3 |
5 |
|
|
1.384 |
3 |
6 |
C4H8O2 |
Ethyl acetate |
1.320 |
2 |
3 |
|
|
1.182 |
2 |
4 |
|
|
1.420 |
3 |
5 |
C4H8O2 |
1,3-Dioxane |
1.381 |
1 |
2 |
|
|
1.381 |
1 |
3 |
|
|
1.401 |
2 |
4 |
|
|
1.401 |
3 |
5 |
C5H4O2 |
furfural |
1.183 |
6 |
7 |
|
|
1.328 |
1 |
2 |
|
|
1.348 |
1 |
4 |
C6H12O |
Oxepane |
1.396 |
1 |
2 |
|
|
1.397 |
1 |
7 |
C6H5CHO |
benzaldehyde |
1.182 |
7 |
8 |
C6H12O2 |
Hexanoic acid |
1.329 |
6 |
7 |
|
|
1.181 |
6 |
8 |
C6H12O2 |
Methyl pivalate |
1.322 |
3 |
6 |
|
|
1.183 |
3 |
7 |
|
|
1.412 |
6 |
8 |