Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
CO- |
carbon monoxide anion |
1.171 |
1 |
2 |
CO |
Carbon monoxide |
1.133 |
1 |
2 |
CO+ |
carbon monoxide cation |
1.117 |
1 |
2 |
HCO- |
formyl anion |
1.241 |
1 |
3 |
HCO |
Formyl radical |
1.179 |
1 |
3 |
HCO+ |
Formyl cation |
1.108 |
1 |
3 |
COH+ |
Carbon Monoxide, protonated |
1.158 |
1 |
2 |
H2CO- |
formaldehyde anion |
1.287 |
1 |
2 |
H2CO |
Formaldehyde |
1.206 |
1 |
2 |
H2CO+ |
formaldehyde cation |
1.200 |
1 |
2 |
HOCH |
hydroxycarbene |
1.315 |
1 |
2 |
CH3O- |
methoxy anion |
1.348 |
1 |
2 |
CH3O+ |
Methoxy cation |
1.321 |
1 |
2 |
CH2OH |
Hydroxymethyl radical |
1.368 |
1 |
2 |
CH2OH+ |
hydroxymethyl cation |
1.249 |
1 |
2 |
CH3OH- |
Methyl alcohol anion |
1.421 |
1 |
2 |
CH3OH |
Methyl alcohol |
1.416 |
1 |
2 |
CH3OH+ |
Methyl alcohol cation |
1.388 |
1 |
2 |
CH3OH2+ |
Methanol, protonated |
1.511 |
1 |
2 |
CO2- |
Carbon dioxide anion |
1.232 |
1 |
2 |
|
|
1.232 |
1 |
3 |
CO2 |
Carbon dioxide |
1.162 |
1 |
2 |
|
|
1.162 |
1 |
3 |
CO2+ |
Carbon dioxide cation |
1.178 |
1 |
2 |
|
|
1.178 |
1 |
3 |
CCO |
Dicarbon monoxide |
1.159 |
2 |
3 |
NCO |
isocyanato radical |
1.177 |
2 |
3 |
OCS |
Carbonyl sulfide |
1.155 |
1 |
2 |
OCSe |
Carbonyl selenide |
1.152 |
1 |
2 |
FCO |
Carbonyl fluoride |
1.170 |
2 |
3 |
FCO+ |
Carbonyl fluoride cation |
1.117 |
2 |
3 |
ClCO |
carbonyl monochloride |
1.159 |
2 |
3 |
HOCO |
Hydrocarboxyl radical |
1.343 |
1 |
2 |
|
|
1.179 |
1 |
3 |
HCOO |
formate neutral radical |
1.232 |
1 |
3 |
|
|
1.280 |
1 |
4 |
HCCO |
ketenyl radical |
1.171 |
1 |
3 |
HFCO |
formyl fluoride |
1.180 |
1 |
2 |
HFCO+ |
formyl fluoride cation |
1.245 |
1 |
2 |
COHCl |
Formyl chloride |
1.184 |
1 |
2 |
COHBr |
Formyl bromide |
1.183 |
1 |
2 |
HCOOH |
Formic acid |
1.343 |
1 |
2 |
|
|
1.200 |
1 |
3 |
C2H2O |
Oxirene |
1.493 |
1 |
2 |
|
|
1.493 |
1 |
3 |
CH2O2 |
Dioxirane |
1.378 |
1 |
4 |
|
|
1.378 |
1 |
5 |
CH2CO |
Ketene |
1.163 |
2 |
3 |
H2COO |
Dioxymethyl radical |
2.236 |
2 |
5 |
|
|
1.264 |
1 |
2 |
CHONH2 |
formamide |
1.212 |
1 |
2 |
CNOH3 |
1,2-oxaziridine |
1.395 |
1 |
3 |
CH2OOH |
CH2OOH radical |
1.365 |
1 |
2 |
HOCHNH |
hydroxymethylimine |
1.345 |
1 |
2 |
BH3CO |
Borane carbonyl |
1.128 |
2 |
3 |
CH2COH+ |
ketene, protonated |
1.228 |
2 |
3 |
NaOCH3 |
Sodium methoxide |
1.376 |
2 |
3 |
CH2FOH |
fluoromethanol |
1.379 |
1 |
3 |
CH3CHO |
Acetaldehyde |
1.209 |
1 |
3 |
C2H4O |
Ethylene oxide |
1.429 |
1 |
2 |
|
|
1.429 |
1 |
3 |
CH2(OH)2 |
methanediol |
1.404 |
1 |
2 |
|
|
1.404 |
1 |
3 |
H2CONH2+ |
protonated formamide |
1.286 |
1 |
2 |
NH2CHOH+ |
Formamide, O-protonated |
1.286 |
1 |
2 |
CH3CHOH |
1-hydroxy-ethyl radical |
1.376 |
1 |
3 |
CH3CHOH+ |
acetaldehyde, protonated |
1.263 |
1 |
3 |
NH2CH2OH |
aminomethanol |
1.425 |
2 |
3 |
CH3OCH2 |
methoxymethyl radical |
1.419 |
1 |
2 |
|
|
1.356 |
1 |
3 |
CH3CH2OH |
Ethanol |
1.423 |
2 |
3 |
CH3OCH3 |
Dimethyl ether |
1.404 |
1 |
2 |
|
|
1.404 |
1 |
3 |
C3O |
Tricarbon monoxide |
1.148 |
3 |
4 |
CF2O |
Carbonic difluoride |
1.172 |
1 |
2 |
CF2O+ |
Carbonic difluoride cation |
1.268 |
1 |
2 |
CCl2O |
Phosgene |
1.176 |
1 |
2 |
COFCl |
Carbonic chloride fluoride |
1.175 |
1 |
2 |
COBr2 |
Carbonic dibromide |
1.176 |
1 |
2 |
C2H2O2 |
Ethanedial |
1.206 |
1 |
5 |
|
|
1.206 |
2 |
6 |
H2CO3 |
Carbonic acid |
1.203 |
1 |
2 |
|
|
1.335 |
1 |
3 |
|
|
1.335 |
1 |
4 |
C3H2O |
Propadienal |
1.167 |
3 |
4 |
HOCH2CN |
cyanomethanol |
1.409 |
1 |
3 |
NH2COOH |
Carbamic acid |
1.208 |
1 |
2 |
|
|
1.354 |
1 |
4 |
CH3NCO |
methylisocyante |
1.174 |
3 |
4 |
CH3ONO |
Methyl nitrite |
1.434 |
1 |
2 |
H3CO3+ |
carbonic acid, protonated |
1.278 |
1 |
2 |
|
|
1.278 |
1 |
3 |
|
|
1.278 |
1 |
4 |
CH3COF |
Acetyl fluoride |
1.184 |
1 |
3 |
CH3COCl |
Acetyl Chloride |
1.183 |
1 |
3 |
NH2CONH2 |
Urea |
1.212 |
1 |
2 |
CH3COOH |
Acetic acid |
1.212 |
2 |
3 |
|
|
1.344 |
2 |
7 |
CH2CHCHO |
Acrolein |
1.211 |
1 |
4 |
CH3OCHO |
methyl formate |
1.431 |
1 |
2 |
|
|
1.200 |
3 |
4 |
|
|
1.332 |
2 |
3 |
CHOCH2OH |
hydroxy acetaldehyde |
1.398 |
1 |
3 |
|
|
1.204 |
2 |
4 |
C3H4O |
Cyclopropanone |
1.272 |
1 |
2 |
NH3COOH+ |
protonated Carbamic acid |
1.176 |
1 |
2 |
|
|
1.310 |
1 |
4 |
NH2COOH2+ |
Carbamic acid, O-protonated |
1.297 |
1 |
2 |
|
|
1.290 |
1 |
4 |
CH3CONH2 |
Acetamide |
1.213 |
2 |
4 |
CH3COCH2 |
Acetonyl radical |
1.230 |
1 |
2 |
CH5N2O+ |
urea, N-protonated |
1.185 |
1 |
2 |
CH3C(OH)=NH |
Ethaninidic acid |
1.354 |
1 |
4 |
H2NCOHNH2+ |
urea, protonated |
1.307 |
1 |
2 |
CH2FCH2OH |
2-fluoroethanol |
1.415 |
1 |
3 |
CH2ClCH2OH |
2-Chloroethanol |
1.421 |
1 |
4 |
C3H6O |
Propylene oxide |
1.431 |
1 |
6 |
|
|
1.431 |
1 |
8 |
C3H6O |
2-Propen-1-ol |
1.426 |
1 |
4 |
CH3CH2CHO |
Propanal |
1.212 |
3 |
4 |
C3H6O |
Oxetane |
1.445 |
1 |
3 |
|
|
1.445 |
1 |
4 |
C3H5OH |
Cyclopropanol |
1.402 |
1 |
4 |
CH2ClCH2OH2+ |
2-chloroethanol, protonated |
1.538 |
1 |
4 |
HOCH2CH2NH2 |
monoethanolamine |
1.414 |
3 |
4 |
CH3CHOHCH3 |
Isopropyl alcohol |
1.423 |
1 |
4 |
C3H7OH |
1-Propanol |
1.422 |
3 |
4 |
CH3OC2H5 |
Ethane, methoxy- |
1.404 |
1 |
2 |
|
|
1.408 |
2 |
3 |
C3O2 |
Carbon suboxide |
1.159 |
2 |
4 |
|
|
1.159 |
3 |
5 |
BeCO3 |
Beryllium Carbonate |
1.185 |
1 |
2 |
|
|
1.389 |
1 |
4 |
|
|
1.389 |
1 |
5 |
MgCO3 |
Magnesium Carbonate |
1.203 |
1 |
2 |
|
|
1.367 |
1 |
4 |
|
|
1.367 |
1 |
5 |
CF3OH |
trifluoromethanol |
1.346 |
1 |
2 |
C3H2O2 |
Propiolic acid |
1.344 |
1 |
4 |
|
|
1.202 |
1 |
5 |
CHOOCHO |
diformyl ether |
1.188 |
2 |
4 |
|
|
1.188 |
3 |
5 |
|
|
1.371 |
1 |
2 |
|
|
1.371 |
1 |
3 |
CHCl2CHO |
dichloroacetaldehyde |
1.199 |
2 |
6 |
C3H3NO |
Isoxazole |
1.342 |
3 |
5 |
C3H3NO |
Oxazole |
1.353 |
1 |
2 |
|
|
1.369 |
1 |
5 |
C3H4O2 |
Methyl glyoxal |
1.206 |
1 |
4 |
|
|
1.211 |
2 |
5 |
HOCH2COOH |
Hydroxyacetic acid |
1.341 |
2 |
3 |
|
|
1.206 |
2 |
4 |
|
|
1.402 |
1 |
5 |
CH3COCCH |
3-butyn-2-one |
1.211 |
2 |
3 |
C2H4O3 |
1,2,3-trioxolane |
1.422 |
2 |
4 |
|
|
1.422 |
3 |
5 |
HOCHCCHOH |
allenediol |
1.369 |
2 |
4 |
|
|
1.369 |
3 |
5 |
Na2CO3 |
Sodium Carbonate |
1.348 |
1 |
2 |
|
|
1.275 |
1 |
3 |
|
|
1.275 |
1 |
4 |
C3H2O3 |
vinylene carbonate |
1.186 |
1 |
2 |
|
|
1.363 |
1 |
3 |
|
|
1.363 |
1 |
4 |
|
|
1.383 |
3 |
5 |
|
|
1.383 |
4 |
6 |
C2H4CO3 |
Ethylene carbonate |
1.181 |
1 |
2 |
|
|
1.391 |
1 |
3 |
|
|
1.391 |
1 |
4 |
|
|
1.391 |
3 |
5 |
|
|
1.391 |
4 |
6 |
C3H6O3 |
1,3,5-Trioxane |
1.405 |
1 |
4 |
|
|
1.405 |
2 |
4 |
|
|
1.405 |
1 |
5 |
|
|
1.405 |
3 |
5 |
|
|
1.405 |
3 |
6 |
|
|
1.405 |
2 |
6 |
NH(CH3)CONH(CH3) |
Urea, N,N'-dimethyl- |
1.219 |
1 |
2 |
C4H8O2 |
Ethyl acetate |
1.345 |
2 |
3 |
|
|
1.206 |
2 |
4 |
|
|
1.439 |
3 |
5 |
CF3COO- |
trifluoro acetate anion |
1.241 |
2 |
6 |
|
|
1.242 |
2 |
7 |
C6H6O |
2,5-Cyclohexadienone |
1.221 |
1 |
7 |
C3H3N3O3 |
cyanuric acid |
1.206 |
1 |
7 |
|
|
1.206 |
2 |
8 |
|
|
1.206 |
3 |
9 |