Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
CO- |
carbon monoxide anion |
1.171 |
1 |
2 |
CO |
Carbon monoxide |
1.130 |
1 |
2 |
CO+ |
carbon monoxide cation |
1.113 |
1 |
2 |
HCO- |
formyl anion |
1.239 |
1 |
3 |
HCO |
Formyl radical |
1.176 |
1 |
3 |
HCO+ |
Formyl cation |
1.105 |
1 |
3 |
COH+ |
Carbon Monoxide, protonated |
1.155 |
1 |
2 |
H2CO- |
formaldehyde anion |
1.284 |
1 |
2 |
H2CO |
Formaldehyde |
1.205 |
1 |
2 |
H2CO+ |
formaldehyde cation |
1.198 |
1 |
2 |
HOCH |
hydroxycarbene |
1.312 |
1 |
2 |
CH3O- |
methoxy anion |
1.346 |
1 |
2 |
CH3O+ |
Methoxy cation |
1.320 |
1 |
2 |
CH2OH |
Hydroxymethyl radical |
1.366 |
1 |
2 |
CH2OH+ |
hydroxymethyl cation |
1.246 |
1 |
2 |
CH3OH- |
Methyl alcohol anion |
1.420 |
1 |
2 |
CH3OH |
Methyl alcohol |
1.415 |
1 |
2 |
CH3OH+ |
Methyl alcohol cation |
1.386 |
1 |
2 |
CO2 |
Carbon dioxide |
1.160 |
1 |
2 |
|
|
1.160 |
1 |
3 |
CO2+ |
Carbon dioxide cation |
1.175 |
1 |
2 |
|
|
1.174 |
1 |
3 |
CCO |
Dicarbon monoxide |
1.157 |
2 |
3 |
NCO |
isocyanato radical |
1.175 |
2 |
3 |
OCS |
Carbonyl sulfide |
1.153 |
1 |
2 |
OCSe |
Carbonyl selenide |
1.149 |
1 |
2 |
FCO |
Carbonyl fluoride |
1.167 |
2 |
3 |
FCO+ |
Carbonyl fluoride cation |
1.115 |
2 |
3 |
ClCO |
carbonyl monochloride |
1.156 |
2 |
3 |
HOCO |
Hydrocarboxyl radical |
1.341 |
1 |
2 |
|
|
1.176 |
1 |
3 |
HCOO |
formate neutral radical |
1.197 |
1 |
3 |
|
|
1.326 |
1 |
4 |
HCCO |
ketenyl radical |
1.169 |
1 |
3 |
HFCO |
formyl fluoride |
1.178 |
1 |
2 |
HFCO+ |
formyl fluoride cation |
1.244 |
1 |
2 |
HCOOH |
Formic acid |
1.338 |
1 |
2 |
|
|
1.197 |
1 |
3 |
C2H2O |
Oxirene |
1.491 |
1 |
2 |
|
|
1.491 |
1 |
3 |
CH2O2 |
Dioxirane |
1.377 |
1 |
4 |
|
|
1.377 |
1 |
5 |
CH2CO |
Ketene |
1.160 |
2 |
3 |
H2COO |
Dioxymethyl radical |
2.232 |
2 |
5 |
|
|
1.248 |
1 |
2 |
H2COO+ |
dioxymethyl cation |
2.239 |
2 |
5 |
|
|
1.250 |
1 |
2 |
CHONH2 |
formamide |
1.210 |
1 |
2 |
CNOH3 |
1,2-oxaziridine |
1.393 |
1 |
3 |
HOCHNH |
hydroxymethylimine |
1.344 |
1 |
2 |
BH3CO |
Borane carbonyl |
1.125 |
2 |
3 |
CH2COH+ |
ketene, protonated |
1.226 |
2 |
3 |
NaOCH3 |
Sodium methoxide |
1.375 |
2 |
3 |
CH2FOH |
fluoromethanol |
1.378 |
1 |
3 |
CH3CHO |
Acetaldehyde |
1.207 |
1 |
3 |
C2H4O |
Ethylene oxide |
1.426 |
1 |
2 |
|
|
1.426 |
1 |
3 |
CH2(OH)2 |
methanediol |
1.403 |
1 |
2 |
|
|
1.403 |
1 |
3 |
H2CONH2+ |
protonated formamide |
1.285 |
1 |
2 |
NH2CHOH+ |
Formamide, O-protonated |
1.285 |
1 |
2 |
CH3CHOH |
1-hydroxy-ethyl radical |
1.375 |
1 |
3 |
CH3CHOH+ |
acetaldehyde, protonated |
1.261 |
1 |
3 |
NH2CH2OH |
aminomethanol |
1.424 |
2 |
3 |
C2H4OH+ |
ethylene oxide, protonated |
1.517 |
1 |
3 |
|
|
1.517 |
1 |
4 |
CH3CH2OH |
Ethanol |
1.419 |
2 |
3 |
CH3OCH3 |
Dimethyl ether |
1.403 |
1 |
2 |
|
|
1.403 |
1 |
3 |
C3O |
Tricarbon monoxide |
1.144 |
3 |
4 |
CF2O |
Carbonic difluoride |
1.171 |
1 |
2 |
CF2O+ |
Carbonic difluoride cation |
1.268 |
1 |
2 |
CCl2O |
Phosgene |
1.175 |
1 |
2 |
C2H2O2 |
Ethanedial |
1.204 |
1 |
5 |
|
|
1.204 |
2 |
6 |
C3H2O |
Propadienal |
1.164 |
3 |
4 |
HOCH2CN |
cyanomethanol |
1.408 |
1 |
3 |
NH2COOH |
Carbamic acid |
1.206 |
1 |
2 |
|
|
1.353 |
1 |
4 |
CH3NCO |
methylisocyante |
1.172 |
3 |
4 |
CH3ONO |
Methyl nitrite |
1.433 |
1 |
2 |
CH3COF |
Acetyl fluoride |
1.182 |
1 |
3 |
CH3COCl |
Acetyl Chloride |
1.181 |
1 |
3 |
NH2CONH2 |
Urea |
1.211 |
1 |
2 |
CH3COOH |
Acetic acid |
1.210 |
2 |
3 |
|
|
1.343 |
2 |
7 |
CH2CHCHO |
Acrolein |
1.209 |
1 |
4 |
CH3OCHO |
methyl formate |
1.430 |
1 |
2 |
|
|
1.199 |
3 |
4 |
|
|
1.331 |
2 |
3 |
CHOCH2OH |
hydroxy acetaldehyde |
1.397 |
1 |
3 |
|
|
1.203 |
2 |
4 |
C3H4O |
Cyclopropanone |
1.271 |
1 |
2 |
NH3COOH+ |
protonated Carbamic acid |
1.175 |
1 |
2 |
|
|
1.309 |
1 |
4 |
NH2COOH2+ |
Carbamic acid, O-protonated |
1.295 |
1 |
2 |
|
|
1.289 |
1 |
4 |
CH3CONH2 |
Acetamide |
1.212 |
2 |
4 |
CH3COCH2 |
Acetonyl radical |
1.229 |
1 |
2 |
CH5N2O+ |
urea, N-protonated |
1.183 |
1 |
2 |
H2NCOHNH2+ |
urea, protonated |
1.306 |
1 |
2 |
CH2FCH2OH |
2-fluoroethanol |
1.414 |
1 |
3 |
CH2ClCH2OH |
2-Chloroethanol |
1.420 |
1 |
4 |
C3H6O |
Propylene oxide |
1.430 |
1 |
6 |
|
|
1.430 |
1 |
8 |
C3H6O |
2-Propen-1-ol |
1.425 |
1 |
4 |
CH3CH2CHO |
Propanal |
1.210 |
3 |
4 |
C3H6O |
Oxetane |
1.443 |
1 |
3 |
|
|
1.443 |
1 |
4 |
C3H6O |
Acetone enol |
1.369 |
2 |
4 |
CH2ClCH2OH2+ |
2-chloroethanol, protonated |
1.535 |
1 |
4 |
CH3CHOHCH3 |
Isopropyl alcohol |
1.423 |
1 |
4 |
CH3OC2H5 |
Ethane, methoxy- |
1.398 |
1 |
2 |
|
|
1.416 |
2 |
3 |
C3O2 |
Carbon suboxide |
1.157 |
2 |
4 |
|
|
1.157 |
3 |
5 |
BeCO3 |
Beryllium Carbonate |
1.183 |
1 |
2 |
|
|
1.387 |
1 |
4 |
|
|
1.387 |
1 |
5 |
MgCO3 |
Magnesium Carbonate |
1.202 |
1 |
2 |
|
|
1.365 |
1 |
4 |
|
|
1.365 |
1 |
5 |
CF3OH |
trifluoromethanol |
1.345 |
1 |
2 |
C3H2O2 |
Propiolic acid |
1.343 |
1 |
4 |
|
|
1.200 |
1 |
5 |
CHOOCHO |
diformyl ether |
1.186 |
2 |
4 |
|
|
1.186 |
3 |
5 |
|
|
1.369 |
1 |
2 |
|
|
1.369 |
1 |
3 |
CHCl2CHO |
dichloroacetaldehyde |
1.197 |
2 |
6 |
C3H3NO |
Isoxazole |
1.341 |
3 |
5 |
CH3COCCH |
3-butyn-2-one |
1.209 |
2 |
3 |
C2H4O3 |
1,2,3-trioxolane |
1.421 |
2 |
4 |
|
|
1.421 |
3 |
5 |
HCOOC2H5 |
Ethyl formate |
1.442 |
2 |
3 |
|
|
1.200 |
4 |
5 |
|
|
1.335 |
3 |
4 |
C4H10O |
1-Butanol |
1.423 |
1 |
5 |
C4H10O |
1-Propanol, 2-methyl- |
1.417 |
2 |
5 |
Na2CO3 |
Sodium Carbonate |
1.347 |
1 |
2 |
|
|
1.273 |
1 |
3 |
|
|
1.273 |
1 |
4 |
C2H2O4 |
Oxalic Acid |
1.321 |
1 |
3 |
|
|
1.200 |
1 |
5 |
|
|
1.321 |
2 |
4 |
|
|
1.200 |
2 |
6 |
C3H2O3 |
vinylene carbonate |
1.185 |
1 |
2 |
|
|
1.361 |
1 |
3 |
|
|
1.361 |
1 |
4 |
|
|
1.382 |
3 |
5 |
|
|
1.382 |
4 |
6 |
C2H4CO3 |
Ethylene carbonate |
1.179 |
1 |
2 |
|
|
1.389 |
1 |
3 |
|
|
1.389 |
1 |
4 |
|
|
1.389 |
3 |
5 |
|
|
1.389 |
4 |
6 |
C3H6O3 |
1,3,5-Trioxane |
1.404 |
1 |
4 |
|
|
1.404 |
1 |
5 |
|
|
1.404 |
2 |
4 |
|
|
1.404 |
2 |
6 |
|
|
1.404 |
3 |
5 |
|
|
1.404 |
3 |
6 |
CF3COO- |
trifluoro acetate anion |
1.239 |
2 |
6 |
|
|
1.240 |
2 |
7 |