Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
CO- |
carbon monoxide anion |
1.223 |
1 |
2 |
CO |
Carbon monoxide |
1.125 |
1 |
2 |
CO+ |
carbon monoxide cation |
1.107 |
1 |
2 |
HCO- |
formyl anion |
1.215 |
1 |
3 |
HCO |
Formyl radical |
1.171 |
1 |
3 |
HCO+ |
Formyl cation |
1.100 |
1 |
3 |
COH+ |
Carbon Monoxide, protonated |
1.157 |
1 |
2 |
H2CO- |
formaldehyde anion |
1.291 |
1 |
2 |
H2CO |
Formaldehyde |
1.196 |
1 |
2 |
H2CO+ |
formaldehyde cation |
1.186 |
1 |
2 |
CH3O- |
methoxy anion |
1.302 |
1 |
2 |
CH3O+ |
Methoxy cation |
1.291 |
1 |
2 |
CH2OH+ |
hydroxymethyl cation |
1.241 |
1 |
2 |
CH3OH+ |
Methyl alcohol cation |
1.355 |
1 |
2 |
CO2 |
Carbon dioxide |
1.156 |
1 |
2 |
|
|
1.156 |
1 |
3 |
NCO |
isocyanato radical |
1.170 |
2 |
3 |
OCS |
Carbonyl sulfide |
1.151 |
1 |
2 |
OCSe |
Carbonyl selenide |
1.148 |
1 |
2 |
HOCO |
Hydrocarboxyl radical |
1.336 |
1 |
2 |
|
|
1.174 |
1 |
3 |
HCCO |
ketenyl radical |
1.168 |
1 |
3 |
HCOOH |
Formic acid |
1.337 |
1 |
2 |
|
|
1.194 |
1 |
3 |
C2H2O |
Oxirene |
1.488 |
1 |
2 |
|
|
1.488 |
1 |
3 |
CH2CO |
Ketene |
1.157 |
2 |
3 |
H2COO |
Dioxymethyl radical |
2.226 |
2 |
5 |
|
|
1.249 |
1 |
2 |
H2COO+ |
dioxymethyl cation |
2.251 |
2 |
5 |
|
|
1.248 |
1 |
2 |
CNOH3 |
1,2-oxaziridine |
1.387 |
1 |
3 |
HOCHNH |
hydroxymethylimine |
1.348 |
1 |
2 |
BH3CO |
Borane carbonyl |
1.126 |
2 |
3 |
CH2COH+ |
ketene, protonated |
1.220 |
2 |
3 |
CH2FOH |
fluoromethanol |
1.370 |
1 |
3 |
CH3CHO |
Acetaldehyde |
1.200 |
1 |
3 |
CH3CHO+ |
acetaldehyde cation |
1.194 |
1 |
3 |
C2H4O |
Ethylene oxide |
1.416 |
1 |
2 |
|
|
1.416 |
1 |
3 |
C2H4O+ |
ethylene oxide cation |
1.455 |
1 |
2 |
|
|
1.455 |
1 |
3 |
NH2CHOH+ |
Formamide, O-protonated |
1.278 |
1 |
2 |
CH3CHOH |
1-hydroxy-ethyl radical |
1.368 |
1 |
3 |
CH3CHOH+ |
acetaldehyde, protonated |
1.258 |
1 |
3 |
NH2CH2OH |
aminomethanol |
1.419 |
2 |
3 |
CH3CH2OH |
Ethanol |
1.416 |
2 |
3 |
CH3OCH3 |
Dimethyl ether |
1.400 |
1 |
2 |
|
|
1.400 |
1 |
3 |
C3O |
Tricarbon monoxide |
1.144 |
3 |
4 |
CF2O |
Carbonic difluoride |
1.168 |
1 |
2 |
CF2O+ |
Carbonic difluoride cation |
1.259 |
1 |
2 |
C2H2O2 |
Ethanedial |
1.197 |
1 |
5 |
|
|
1.197 |
2 |
6 |
C3H2O |
Propadienal |
1.163 |
3 |
4 |
HOCH2CN |
cyanomethanol |
1.401 |
1 |
3 |
CH3NCO |
methylisocyante |
1.168 |
3 |
4 |
NH2CONH2 |
Urea |
1.213 |
1 |
2 |
CH2CHCHO |
Acrolein |
1.203 |
1 |
4 |
NH3COOH+ |
protonated Carbamic acid |
1.171 |
1 |
2 |
|
|
1.302 |
1 |
4 |
NH2COOH2+ |
Carbamic acid, O-protonated |
1.293 |
1 |
2 |
|
|
1.285 |
1 |
4 |
HCONHCH3 |
N-methylformamide |
1.212 |
1 |
2 |
CH5N2O+ |
urea, N-protonated |
1.178 |
1 |
2 |
CH3C(OH)=NH |
Ethaninidic acid |
1.347 |
1 |
4 |
H2NCOHNH2+ |
urea, protonated |
1.303 |
1 |
2 |
CH2FCH2OH |
2-fluoroethanol |
1.407 |
1 |
3 |
CH2ClCH2OH |
2-Chloroethanol |
1.412 |
1 |
4 |
CH3COCH3 |
Acetone |
1.205 |
1 |
2 |
CH3CH2CHO |
Propanal |
1.200 |
3 |
4 |
C3H5OH |
Cyclopropanol |
1.395 |
1 |
4 |
C3H6O |
Acetone enol |
1.360 |
2 |
4 |
CH2ClCH2OH2+ |
2-chloroethanol, protonated |
1.533 |
1 |
4 |
C3H7OH |
1-Propanol |
1.416 |
3 |
4 |
C3O2 |
Carbon suboxide |
1.155 |
2 |
4 |
|
|
1.155 |
3 |
5 |
BeCO3 |
Beryllium Carbonate |
1.181 |
1 |
2 |
|
|
1.384 |
1 |
4 |
|
|
1.384 |
1 |
5 |
MgCO3 |
Magnesium Carbonate |
1.199 |
1 |
2 |
|
|
1.365 |
1 |
4 |
|
|
1.365 |
1 |
5 |
CHOOCHO |
diformyl ether |
1.182 |
2 |
4 |
|
|
1.182 |
3 |
5 |
|
|
1.368 |
1 |
2 |
|
|
1.368 |
1 |
3 |
CHCl2CHO |
dichloroacetaldehyde |
1.189 |
2 |
6 |
C3H3NO |
Isoxazole |
1.333 |
3 |
5 |
C4H4O |
Furan |
1.352 |
1 |
2 |
|
|
1.352 |
1 |
3 |
CH3COCCH |
3-butyn-2-one |
1.204 |
2 |
3 |
CH3OCH2CN |
Methoxyacetonitrile |
1.412 |
1 |
2 |
|
|
1.393 |
2 |
3 |
HCOOC2H5 |
Ethyl formate |
1.196 |
4 |
5 |
|
|
1.440 |
2 |
3 |
|
|
1.331 |
3 |
4 |
C4H10O |
Methyl propyl ether |
1.399 |
1 |
2 |
|
|
1.404 |
2 |
3 |
ClCOClCO |
Oxalyl chloride |
1.176 |
1 |
3 |
|
|
1.176 |
2 |
4 |
C2H2O4 |
Oxalic Acid |
1.316 |
1 |
3 |
|
|
1.198 |
1 |
5 |
|
|
1.316 |
2 |
4 |
|
|
1.198 |
2 |
6 |
C3H2O3 |
vinylene carbonate |
1.182 |
1 |
2 |
|
|
1.362 |
1 |
3 |
|
|
1.362 |
1 |
4 |
|
|
1.374 |
3 |
5 |
|
|
1.374 |
4 |
6 |
C4H3ClO |
Furan, 2-chloro |
1.343 |
1 |
5 |
|
|
1.359 |
4 |
5 |
C2H4O4 |
Formic acid dimer |
1.213 |
1 |
3 |
|
|
1.306 |
1 |
5 |
|
|
1.213 |
2 |
4 |
|
|
1.306 |
2 |
6 |
C4H6O2 |
γ–Butyrolactone |
1.355 |
1 |
5 |
|
|
1.192 |
1 |
6 |
|
|
1.430 |
4 |
5 |
C3H6O3 |
1,3,5-Trioxane |
1.400 |
1 |
4 |
|
|
1.400 |
1 |
5 |
|
|
1.400 |
2 |
4 |
|
|
1.400 |
2 |
6 |
|
|
1.400 |
3 |
5 |
|
|
1.400 |
3 |
6 |
C5H6O |
Pentadienal |
1.205 |
1 |
2 |
NH(CH3)CONH(CH3) |
Urea, N,N'-dimethyl- |
1.214 |
1 |
2 |
C4H8O2 |
Ethyl acetate |
1.343 |
2 |
3 |
|
|
1.201 |
2 |
4 |
|
|
1.435 |
3 |
5 |
C4H8O2 |
Butanoic acid |
1.349 |
1 |
5 |
|
|
1.201 |
1 |
6 |
C5H10O |
3-Pentanone |
1.206 |
1 |
2 |
CF3COF |
trifluoroacetyl fluoride |
1.174 |
2 |
3 |
CF3COO- |
trifluoro acetate anion |
1.235 |
2 |
6 |
|
|
1.236 |
2 |
7 |
C5H4O2 |
furfural |
1.206 |
6 |
7 |
|
|
1.342 |
1 |
2 |
|
|
1.361 |
1 |
4 |
C6H12O |
Oxepane |
1.409 |
1 |
2 |
|
|
1.412 |
1 |
7 |
C6H5CHO |
benzaldehyde |
1.204 |
7 |
8 |