Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
CO- |
carbon monoxide anion |
1.263 |
1 |
2 |
CO |
Carbon monoxide |
1.152 |
1 |
2 |
CO+ |
carbon monoxide cation |
1.134 |
1 |
2 |
HCO- |
formyl anion |
1.269 |
1 |
3 |
HCO |
Formyl radical |
1.200 |
1 |
3 |
HCO+ |
Formyl cation |
1.123 |
1 |
3 |
COH+ |
Carbon Monoxide, protonated |
1.181 |
1 |
2 |
H2CO- |
formaldehyde anion |
1.330 |
1 |
2 |
H2CO |
Formaldehyde |
1.227 |
1 |
2 |
H2CO+ |
formaldehyde cation |
1.219 |
1 |
2 |
CH3O- |
methoxy anion |
1.349 |
1 |
2 |
CH3O+ |
Methoxy cation |
1.339 |
1 |
2 |
CH2OH+ |
hydroxymethyl cation |
1.263 |
1 |
2 |
CH3OH+ |
Methyl alcohol cation |
1.404 |
1 |
2 |
CO2 |
Carbon dioxide |
1.182 |
1 |
2 |
|
|
1.182 |
1 |
3 |
NCO |
isocyanato radical |
1.206 |
2 |
3 |
OCS |
Carbonyl sulfide |
1.174 |
1 |
2 |
OCSe |
Carbonyl selenide |
1.174 |
1 |
2 |
HOCO |
Hydrocarboxyl radical |
1.363 |
1 |
2 |
|
|
1.201 |
1 |
3 |
HCCO |
ketenyl radical |
1.213 |
1 |
3 |
HCOOH |
Formic acid |
1.362 |
1 |
2 |
|
|
1.222 |
1 |
3 |
C2H2O |
Oxirene |
1.557 |
1 |
2 |
|
|
1.557 |
1 |
3 |
CH2CO |
Ketene |
1.187 |
2 |
3 |
H2COO |
Dioxymethyl radical |
2.306 |
2 |
5 |
|
|
1.267 |
1 |
2 |
H2COO+ |
dioxymethyl cation |
2.356 |
2 |
5 |
|
|
1.268 |
1 |
2 |
CNOH3 |
1,2-oxaziridine |
1.451 |
1 |
3 |
HOCHNH |
hydroxymethylimine |
1.372 |
1 |
2 |
BH3CO |
Borane carbonyl |
1.153 |
2 |
3 |
CH2COH+ |
ketene, protonated |
1.240 |
2 |
3 |
CH2FOH |
fluoromethanol |
1.396 |
1 |
3 |
CH3CHO |
Acetaldehyde |
1.231 |
1 |
3 |
CH3CHO+ |
acetaldehyde cation |
1.231 |
1 |
3 |
C2H4O |
Ethylene oxide |
1.477 |
1 |
2 |
|
|
1.477 |
1 |
3 |
C2H4O+ |
ethylene oxide cation |
1.551 |
1 |
2 |
|
|
1.551 |
1 |
3 |
NH2CHOH+ |
Formamide, O-protonated |
1.301 |
1 |
2 |
CH3CHOH |
1-hydroxy-ethyl radical |
1.395 |
1 |
3 |
CH3CHOH+ |
acetaldehyde, protonated |
1.282 |
1 |
3 |
NH2CH2OH |
aminomethanol |
1.460 |
2 |
3 |
CH3CH2OH |
Ethanol |
1.448 |
2 |
3 |
CH3OCH3 |
Dimethyl ether |
1.436 |
1 |
2 |
|
|
1.436 |
1 |
3 |
C3O |
Tricarbon monoxide |
1.172 |
3 |
4 |
CF2O |
Carbonic difluoride |
1.192 |
1 |
2 |
CF2O+ |
Carbonic difluoride cation |
1.292 |
1 |
2 |
C2H2O2 |
Ethanedial |
1.229 |
1 |
5 |
|
|
1.229 |
2 |
6 |
C3H2O |
Propadienal |
1.198 |
3 |
4 |
HOCH2CN |
cyanomethanol |
1.437 |
1 |
3 |
CH3NCO |
methylisocyante |
1.204 |
3 |
4 |
NH2CONH2 |
Urea |
1.246 |
1 |
2 |
CH2CHCHO |
Acrolein |
1.235 |
1 |
4 |
NH3COOH+ |
protonated Carbamic acid |
1.201 |
1 |
2 |
|
|
1.326 |
1 |
4 |
NH2COOH2+ |
Carbamic acid, O-protonated |
1.316 |
1 |
2 |
|
|
1.307 |
1 |
4 |
HCONHCH3 |
N-methylformamide |
1.239 |
1 |
2 |
CH5N2O+ |
urea, N-protonated |
1.210 |
1 |
2 |
CH3C(OH)=NH |
Ethaninidic acid |
1.372 |
1 |
4 |
H2NCOHNH2+ |
urea, protonated |
1.328 |
1 |
2 |
CH2FCH2OH |
2-fluoroethanol |
1.439 |
1 |
3 |
CH2ClCH2OH |
2-Chloroethanol |
1.444 |
1 |
4 |
CH3COCH3 |
Acetone |
1.236 |
1 |
2 |
CH3CH2CHO |
Propanal |
1.231 |
3 |
4 |
C3H5OH |
Cyclopropanol |
1.422 |
1 |
4 |
C3H6O |
Acetone enol |
1.389 |
2 |
4 |
CH2ClCH2OH2+ |
2-chloroethanol, protonated |
1.554 |
1 |
4 |
C3H7OH |
1-Propanol |
1.449 |
3 |
4 |
C3O2 |
Carbon suboxide |
1.183 |
2 |
4 |
|
|
1.183 |
3 |
5 |
BeCO3 |
Beryllium Carbonate |
1.202 |
1 |
2 |
|
|
1.428 |
1 |
4 |
|
|
1.428 |
1 |
5 |
MgCO3 |
Magnesium Carbonate |
1.220 |
1 |
2 |
|
|
1.400 |
1 |
4 |
|
|
1.400 |
1 |
5 |
CHOOCHO |
diformyl ether |
1.208 |
2 |
4 |
|
|
1.208 |
3 |
5 |
|
|
1.392 |
1 |
2 |
|
|
1.392 |
1 |
3 |
CHCl2CHO |
dichloroacetaldehyde |
1.220 |
2 |
6 |
C3H3NO |
Isoxazole |
1.368 |
3 |
5 |
C4H4O |
Furan |
1.385 |
1 |
2 |
|
|
1.385 |
1 |
3 |
CH3COCCH |
3-butyn-2-one |
1.237 |
2 |
3 |
CH3OCH2CN |
Methoxyacetonitrile |
1.448 |
1 |
2 |
|
|
1.432 |
2 |
3 |
HCOOC2H5 |
Ethyl formate |
1.226 |
4 |
5 |
|
|
1.474 |
2 |
3 |
|
|
1.355 |
3 |
4 |
C4H10O |
Methyl propyl ether |
1.436 |
1 |
2 |
|
|
1.441 |
2 |
3 |
ClCOClCO |
Oxalyl chloride |
1.202 |
1 |
3 |
|
|
1.202 |
2 |
4 |
C2H2O4 |
Oxalic Acid |
1.339 |
1 |
3 |
|
|
1.225 |
1 |
5 |
|
|
1.339 |
2 |
4 |
|
|
1.225 |
2 |
6 |
C3H2O3 |
vinylene carbonate |
1.205 |
1 |
2 |
|
|
1.397 |
1 |
3 |
|
|
1.397 |
1 |
4 |
|
|
1.409 |
3 |
5 |
|
|
1.409 |
4 |
6 |
C4H3ClO |
Furan, 2-chloro |
1.373 |
1 |
5 |
|
|
1.392 |
4 |
5 |
C2H4O4 |
Formic acid dimer |
1.244 |
1 |
3 |
|
|
1.324 |
1 |
5 |
|
|
1.244 |
2 |
4 |
|
|
1.324 |
2 |
6 |
C4H6O2 |
γ–Butyrolactone |
1.382 |
1 |
5 |
|
|
1.219 |
1 |
6 |
|
|
1.467 |
4 |
5 |
C3H6O3 |
1,3,5-Trioxane |
1.437 |
1 |
4 |
|
|
1.437 |
1 |
5 |
|
|
1.437 |
2 |
4 |
|
|
1.437 |
2 |
6 |
|
|
1.437 |
3 |
5 |
|
|
1.437 |
3 |
6 |
C5H6O |
Pentadienal |
1.236 |
1 |
2 |
NH(CH3)CONH(CH3) |
Urea, N,N'-dimethyl- |
1.250 |
1 |
2 |
C4H8O2 |
Ethyl acetate |
1.367 |
2 |
3 |
|
|
1.231 |
2 |
4 |
|
|
1.468 |
3 |
5 |
C4H8O2 |
Butanoic acid |
1.374 |
1 |
5 |
|
|
1.229 |
1 |
6 |
C5H10O |
3-Pentanone |
1.236 |
1 |
2 |
CF3COF |
trifluoroacetyl fluoride |
1.200 |
2 |
3 |
CF3COO- |
trifluoro acetate anion |
1.262 |
2 |
6 |
|
|
1.264 |
2 |
7 |
C5H4O2 |
furfural |
1.238 |
6 |
7 |
|
|
1.374 |
1 |
2 |
|
|
1.392 |
1 |
4 |
C6H12O |
Oxepane |
1.444 |
1 |
2 |
|
|
1.448 |
1 |
7 |
C6H5CHO |
benzaldehyde |
1.235 |
7 |
8 |