Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
CO- |
carbon monoxide anion |
1.269 |
1 |
2 |
CO |
Carbon monoxide |
1.153 |
1 |
2 |
CO+ |
carbon monoxide cation |
1.137 |
1 |
2 |
HCO- |
formyl anion |
1.252 |
1 |
3 |
HCO |
Formyl radical |
1.202 |
1 |
3 |
HCO+ |
Formyl cation |
1.125 |
1 |
3 |
COH+ |
Carbon Monoxide, protonated |
1.185 |
1 |
2 |
H2CO- |
formaldehyde anion |
1.330 |
1 |
2 |
H2CO |
Formaldehyde |
1.227 |
1 |
2 |
H2CO+ |
formaldehyde cation |
1.223 |
1 |
2 |
CH3O- |
methoxy anion |
1.328 |
1 |
2 |
CH3O+ |
Methoxy cation |
1.366 |
1 |
2 |
CH2OH |
Hydroxymethyl radical |
1.400 |
1 |
2 |
CH2OH+ |
hydroxymethyl cation |
1.271 |
1 |
2 |
CH3OH- |
Methyl alcohol anion |
1.378 |
1 |
2 |
CH3OH+ |
Methyl alcohol cation |
1.446 |
1 |
2 |
CO2 |
Carbon dioxide |
1.183 |
1 |
2 |
|
|
1.183 |
1 |
3 |
CCO |
Dicarbon monoxide |
1.191 |
2 |
3 |
NCO |
isocyanato radical |
1.212 |
2 |
3 |
OCS |
Carbonyl sulfide |
1.175 |
1 |
2 |
OCSe |
Carbonyl selenide |
1.175 |
1 |
2 |
FCO |
Carbonyl fluoride |
1.192 |
2 |
3 |
FCO+ |
Carbonyl fluoride cation |
1.136 |
2 |
3 |
ClCO |
carbonyl monochloride |
1.156 |
2 |
3 |
HOCO |
Hydrocarboxyl radical |
1.382 |
1 |
2 |
|
|
1.202 |
1 |
3 |
HCCO |
ketenyl radical |
1.215 |
1 |
3 |
HFCO+ |
formyl fluoride cation |
1.269 |
1 |
2 |
HCOOH |
Formic acid |
1.375 |
1 |
2 |
|
|
1.220 |
1 |
3 |
C2H2O |
Oxirene |
1.584 |
1 |
2 |
|
|
1.584 |
1 |
3 |
CH2CO |
Ketene |
1.186 |
2 |
3 |
H2COO |
Dioxymethyl radical |
2.326 |
2 |
5 |
|
|
1.289 |
1 |
2 |
H2COO+ |
dioxymethyl cation |
2.376 |
2 |
5 |
|
|
1.280 |
1 |
2 |
CNOH3 |
1,2-oxaziridine |
1.472 |
1 |
3 |
HOCHNH |
hydroxymethylimine |
1.387 |
1 |
2 |
BH3CO |
Borane carbonyl |
1.154 |
2 |
3 |
CH2COH+ |
ketene, protonated |
1.240 |
2 |
3 |
CH2FOH |
fluoromethanol |
1.415 |
1 |
3 |
H2OH2CO |
water formaldehyde dimer |
1.238 |
3 |
5 |
CH3CHO |
Acetaldehyde |
1.229 |
1 |
3 |
CH3CHO+ |
acetaldehyde cation |
1.232 |
1 |
3 |
C2H4O |
Ethylene oxide |
1.499 |
1 |
2 |
|
|
1.499 |
1 |
3 |
C2H4O+ |
ethylene oxide cation |
1.596 |
1 |
2 |
|
|
1.596 |
1 |
3 |
NH2CHOH+ |
Formamide, O-protonated |
1.309 |
1 |
2 |
CH3CHOH |
1-hydroxy-ethyl radical |
1.408 |
1 |
3 |
CH3CHOH+ |
acetaldehyde, protonated |
1.289 |
1 |
3 |
NH2CH2OH |
aminomethanol |
1.472 |
2 |
3 |
H2OCH3OH |
water methanol dimer |
1.473 |
3 |
6 |
CH3OHH2O |
methanol water dimer |
1.445 |
2 |
4 |
CH3CH2OH |
Ethanol |
1.462 |
2 |
3 |
CH3OCH3 |
Dimethyl ether |
1.453 |
1 |
2 |
|
|
1.453 |
1 |
3 |
C3O |
Tricarbon monoxide |
1.176 |
3 |
4 |
CF2O |
Carbonic difluoride |
1.193 |
1 |
2 |
CF2O+ |
Carbonic difluoride cation |
1.296 |
1 |
2 |
C2H2O2 |
Ethanedial |
1.229 |
1 |
5 |
|
|
1.229 |
2 |
6 |
C3H2O |
Propadienal |
1.200 |
3 |
4 |
HOCH2CN |
cyanomethanol |
1.457 |
1 |
3 |
NH2COOH |
Carbamic acid |
1.230 |
1 |
2 |
|
|
1.396 |
1 |
4 |
CH3NCO |
methylisocyante |
1.200 |
3 |
4 |
HCOOHH2O |
Formic acid water dimer |
1.251 |
4 |
5 |
|
|
1.334 |
2 |
4 |
H2OHCOOH |
Water formic acid dimer 1 |
1.216 |
6 |
7 |
|
|
1.400 |
3 |
6 |
H2OHCOOH |
Water formic acid dimer 2 |
1.363 |
5 |
6 |
|
|
1.232 |
3 |
5 |
NH2CONH2 |
Urea |
1.240 |
1 |
2 |
CH2CHCHO |
Acrolein |
1.233 |
1 |
4 |
NH3COOH+ |
protonated Carbamic acid |
1.196 |
1 |
2 |
|
|
1.329 |
1 |
4 |
NH2COOH2+ |
Carbamic acid, O-protonated |
1.321 |
1 |
2 |
|
|
1.313 |
1 |
4 |
HCONHCH3 |
N-methylformamide |
1.238 |
1 |
2 |
CH3COCH2 |
Acetonyl radical |
1.265 |
1 |
2 |
CH5N2O+ |
urea, N-protonated |
1.201 |
1 |
2 |
CH3C(OH)=NH |
Ethaninidic acid |
1.385 |
1 |
4 |
H2NCOHNH2+ |
urea, protonated |
1.334 |
1 |
2 |
CH2FCH2OH |
2-fluoroethanol |
1.456 |
1 |
3 |
CH2ClCH2OH |
2-Chloroethanol |
1.461 |
1 |
4 |
CH3COCH3 |
Acetone |
1.232 |
1 |
2 |
C3H6O |
2-Propen-1-ol |
1.465 |
1 |
4 |
CH3CH2CHO |
Propanal |
1.230 |
3 |
4 |
C3H6O |
Oxetane |
1.507 |
1 |
3 |
|
|
1.507 |
1 |
4 |
C3H5OH |
Cyclopropanol |
1.433 |
1 |
4 |
C3H6O |
Acetone enol |
1.394 |
2 |
4 |
CH2ClCH2OH2+ |
2-chloroethanol, protonated |
1.568 |
1 |
4 |
H2OCH3OCH3 |
water dimethylether dimer |
1.466 |
3 |
4 |
|
|
1.455 |
3 |
5 |
C3H7OH |
1-Propanol |
1.464 |
3 |
4 |
CH3OC2H5 |
Ethane, methoxy- |
1.453 |
1 |
2 |
|
|
1.458 |
2 |
3 |
C3O2 |
Carbon suboxide |
1.187 |
2 |
4 |
|
|
1.187 |
3 |
5 |
BeCO3 |
Beryllium Carbonate |
1.197 |
1 |
2 |
|
|
1.453 |
1 |
4 |
|
|
1.453 |
1 |
5 |
MgCO3 |
Magnesium Carbonate |
1.215 |
1 |
2 |
|
|
1.421 |
1 |
4 |
|
|
1.421 |
1 |
5 |
CaCO3 |
Calcium Carbonate |
1.236 |
1 |
2 |
|
|
1.367 |
1 |
4 |
|
|
1.410 |
1 |
5 |
CHOOCHO |
diformyl ether |
1.207 |
2 |
4 |
|
|
1.207 |
3 |
5 |
|
|
1.405 |
1 |
2 |
|
|
1.405 |
1 |
3 |
CHCl2CHO |
dichloroacetaldehyde |
1.220 |
2 |
6 |
C3H3NO |
Isoxazole |
1.382 |
3 |
5 |
C3H3NO |
Oxazole |
1.389 |
1 |
2 |
|
|
1.403 |
1 |
5 |
C4H4O |
Furan |
1.401 |
1 |
2 |
|
|
1.401 |
1 |
3 |
CH3COCCH |
3-butyn-2-one |
1.236 |
2 |
3 |
CH3OCH2CN |
Methoxyacetonitrile |
1.466 |
1 |
2 |
|
|
1.452 |
2 |
3 |
HCOOC2H5 |
Ethyl formate |
1.223 |
4 |
5 |
|
|
1.491 |
2 |
3 |
|
|
1.370 |
3 |
4 |
C4H10O |
Methyl propyl ether |
1.453 |
1 |
2 |
|
|
1.457 |
2 |
3 |
CF3OF |
Trifluoromethylhypofluorite |
1.420 |
1 |
2 |
ClCOClCO |
Oxalyl chloride |
1.195 |
1 |
3 |
|
|
1.195 |
2 |
4 |
C2H2O4 |
Oxalic Acid |
1.348 |
1 |
3 |
|
|
1.348 |
2 |
4 |
|
|
1.227 |
1 |
5 |
|
|
1.227 |
2 |
6 |
C3H2O3 |
vinylene carbonate |
1.201 |
1 |
2 |
|
|
1.415 |
1 |
3 |
|
|
1.415 |
1 |
4 |
|
|
1.419 |
3 |
5 |
|
|
1.419 |
4 |
6 |
C4H3ClO |
Furan, 2-chloro |
1.384 |
1 |
5 |
|
|
1.411 |
4 |
5 |
C2H4O4 |
Formic acid dimer |
1.255 |
1 |
3 |
|
|
1.255 |
2 |
4 |
|
|
1.317 |
1 |
5 |
|
|
1.317 |
2 |
6 |
C2H5NO3 |
Nitric acid, ethyl ester |
1.490 |
2 |
5 |
C4H6O2 |
γ–Butyrolactone |
1.481 |
4 |
5 |
|
|
1.402 |
1 |
5 |
|
|
1.214 |
1 |
6 |
C3H6O3 |
1,3,5-Trioxane |
1.452 |
1 |
4 |
|
|
1.452 |
2 |
4 |
|
|
1.452 |
3 |
5 |
|
|
1.452 |
1 |
5 |
|
|
1.452 |
3 |
6 |
|
|
1.452 |
2 |
6 |
C5H6O |
Pentadienal |
1.236 |
1 |
2 |
HCONH2CN2H4 |
formamide aminomethanimine dimer |
1.258 |
4 |
5 |
NH(CH3)CONH(CH3) |
Urea, N,N'-dimethyl- |
1.247 |
1 |
2 |
C5H8O |
Cyclopentanone |
1.227 |
1 |
2 |
C4H8O2 |
Ethyl acetate |
1.383 |
2 |
3 |
|
|
1.226 |
2 |
4 |
|
|
1.486 |
3 |
5 |
C5H8O |
Methyl cyclopropyl ketone |
1.239 |
1 |
2 |
C4H8O2 |
Butanoic acid |
1.389 |
1 |
5 |
|
|
1.224 |
1 |
6 |
C5H10O |
2-methylbutyraldehyde |
1.230 |
1 |
6 |
C5H10O |
3-Pentanone |
1.235 |
1 |
2 |
CF3COF |
trifluoroacetyl fluoride |
1.198 |
2 |
3 |
CF3COO- |
trifluoro acetate anion |
1.261 |
2 |
6 |
|
|
1.264 |
2 |
7 |
C5H4O2 |
furfural |
1.238 |
6 |
7 |
|
|
1.392 |
1 |
2 |
|
|
1.403 |
1 |
4 |
C6H6O |
2,5-Cyclohexadienone |
1.244 |
1 |
7 |
C5H8O2 |
Acetylacetone |
1.233 |
2 |
6 |
|
|
1.233 |
3 |
7 |
C6H12O |
Oxepane |
1.457 |
1 |
2 |
|
|
1.466 |
1 |
7 |
C6H5CHO |
benzaldehyde |
1.235 |
7 |
8 |
C5H9NO2 |
Proline |
1.223 |
6 |
7 |
|
|
1.373 |
6 |
8 |
C3H3N3O3 |
cyanuric acid |
1.228 |
1 |
7 |
|
|
1.228 |
2 |
8 |
|
|
1.228 |
3 |
9 |
C6H12O6 |
Inositol |
1.446 |
1 |
7 |
|
|
1.446 |
2 |
8 |
|
|
1.446 |
3 |
9 |
|
|
1.446 |
4 |
10 |
|
|
1.446 |
5 |
11 |
|
|
1.446 |
6 |
12 |