Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
CO- |
carbon monoxide anion |
1.251 |
1 |
2 |
CO |
Carbon monoxide |
1.148 |
1 |
2 |
CO+ |
carbon monoxide cation |
1.132 |
1 |
2 |
HCO- |
formyl anion |
1.256 |
1 |
3 |
HCO |
Formyl radical |
1.194 |
1 |
3 |
HCO+ |
Formyl cation |
1.125 |
1 |
3 |
COH+ |
Carbon Monoxide, protonated |
1.173 |
1 |
2 |
H2CO- |
formaldehyde anion |
1.310 |
1 |
2 |
H2CO |
Formaldehyde |
1.220 |
1 |
2 |
H2CO+ |
formaldehyde cation |
1.215 |
1 |
2 |
CH3O- |
methoxy anion |
1.326 |
1 |
2 |
CH3O+ |
Methoxy cation |
1.338 |
1 |
2 |
CH2OH |
Hydroxymethyl radical |
1.377 |
1 |
2 |
CH2OH+ |
hydroxymethyl cation |
1.259 |
1 |
2 |
CH3OH+ |
Methyl alcohol cation |
1.410 |
1 |
2 |
CO2 |
Carbon dioxide |
1.177 |
1 |
2 |
|
|
1.177 |
1 |
3 |
NCO |
isocyanato radical |
1.194 |
2 |
3 |
OCS |
Carbonyl sulfide |
1.173 |
1 |
2 |
OCSe |
Carbonyl selenide |
1.171 |
1 |
2 |
HCCO |
ketenyl radical |
1.188 |
1 |
3 |
HCOOH |
Formic acid |
1.352 |
1 |
2 |
|
|
1.212 |
1 |
3 |
C2H2O |
Oxirene |
1.512 |
1 |
2 |
|
|
1.512 |
1 |
3 |
CH2CO |
Ketene |
1.180 |
2 |
3 |
H2COO |
Dioxymethyl radical |
2.264 |
2 |
5 |
|
|
1.290 |
1 |
2 |
H2COO+ |
dioxymethyl cation |
2.279 |
2 |
5 |
|
|
1.267 |
1 |
2 |
CH3CO |
Acetyl radical |
1.198 |
2 |
3 |
CNOH3 |
1,2-oxaziridine |
1.406 |
1 |
3 |
HOCHNH |
hydroxymethylimine |
1.363 |
1 |
2 |
BH3CO |
Borane carbonyl |
1.144 |
2 |
3 |
CH2COH+ |
ketene, protonated |
1.240 |
2 |
3 |
CH2FOH |
fluoromethanol |
1.385 |
1 |
3 |
CH3CHO |
Acetaldehyde |
1.222 |
1 |
3 |
CH3CHO+ |
acetaldehyde cation |
1.218 |
1 |
3 |
C2H4O |
Ethylene oxide |
1.438 |
1 |
2 |
|
|
1.438 |
1 |
3 |
C2H4O+ |
ethylene oxide cation |
1.499 |
1 |
2 |
|
|
1.499 |
1 |
3 |
NH2CHOH+ |
Formamide, O-protonated |
1.295 |
1 |
2 |
CH3CHOH |
1-hydroxy-ethyl radical |
1.384 |
1 |
3 |
CH3CHOH+ |
acetaldehyde, protonated |
1.273 |
1 |
3 |
CH3CH2OH |
Ethanol |
1.429 |
2 |
3 |
CH3OCH3 |
Dimethyl ether |
1.417 |
1 |
2 |
|
|
1.417 |
1 |
3 |
C3O |
Tricarbon monoxide |
1.168 |
3 |
4 |
CF2O |
Carbonic difluoride |
1.186 |
1 |
2 |
CF2O+ |
Carbonic difluoride cation |
1.280 |
1 |
2 |
C2H2O2 |
Ethanedial |
1.222 |
1 |
5 |
|
|
1.222 |
2 |
6 |
C3H2O |
Propadienal |
1.184 |
3 |
4 |
HOCH2CN |
cyanomethanol |
1.416 |
1 |
3 |
CH3NCO |
methylisocyante |
1.189 |
3 |
4 |
NH2CONH2 |
Urea |
1.228 |
1 |
2 |
CH2CHCHO |
Acrolein |
1.225 |
1 |
4 |
NH3COOH+ |
protonated Carbamic acid |
1.190 |
1 |
2 |
|
|
1.320 |
1 |
4 |
NH2COOH2+ |
Carbamic acid, O-protonated |
1.307 |
1 |
2 |
|
|
1.300 |
1 |
4 |
CH3COCH2 |
Acetonyl radical |
1.242 |
1 |
2 |
CH5N2O+ |
urea, N-protonated |
1.197 |
1 |
2 |
CH3C(OH)=NH |
Ethaninidic acid |
1.363 |
1 |
4 |
H2NCOHNH2+ |
urea, protonated |
1.318 |
1 |
2 |
CH2FCH2OH |
2-fluoroethanol |
1.421 |
1 |
3 |
CH2ClCH2OH |
2-Chloroethanol |
1.425 |
1 |
4 |
CH3CH2CHO |
Propanal |
1.222 |
3 |
4 |
C3H6O |
Oxetane |
1.453 |
1 |
3 |
|
|
1.453 |
1 |
4 |
C3H5OH |
Cyclopropanol |
1.408 |
1 |
4 |
C3H6O |
Acetone enol |
1.379 |
2 |
4 |
CH2ClCH2OH2+ |
2-chloroethanol, protonated |
1.546 |
1 |
4 |
C3H7OH |
1-Propanol |
1.430 |
3 |
4 |
C3O2 |
Carbon suboxide |
1.179 |
2 |
4 |
|
|
1.179 |
3 |
5 |
BeCO3 |
Beryllium Carbonate |
1.198 |
1 |
2 |
|
|
1.407 |
1 |
4 |
|
|
1.407 |
1 |
5 |
MgCO3 |
Magnesium Carbonate |
1.213 |
1 |
2 |
|
|
1.386 |
1 |
4 |
|
|
1.386 |
1 |
5 |
CHOOCHO |
diformyl ether |
1.201 |
2 |
4 |
|
|
1.201 |
3 |
5 |
|
|
1.384 |
1 |
2 |
|
|
1.384 |
1 |
3 |
CHCl2CHO |
dichloroacetaldehyde |
1.213 |
2 |
6 |
CH3COCCH |
3-butyn-2-one |
1.226 |
2 |
3 |
CH3OCH2CN |
Methoxyacetonitrile |
1.428 |
1 |
2 |
|
|
1.410 |
2 |
3 |
C4H10O |
Methyl propyl ether |
1.418 |
1 |
2 |
|
|
1.421 |
2 |
3 |
ClCOClCO |
Oxalyl chloride |
1.200 |
1 |
3 |
|
|
1.200 |
2 |
4 |
C2H2O4 |
Oxalic Acid |
1.334 |
1 |
3 |
|
|
1.334 |
2 |
4 |
|
|
1.216 |
1 |
5 |
|
|
1.216 |
2 |
6 |
C3H2O3 |
vinylene carbonate |
1.199 |
1 |
2 |
|
|
1.378 |
1 |
3 |
|
|
1.378 |
1 |
4 |
|
|
1.391 |
3 |
5 |
|
|
1.391 |
4 |
6 |
C4H3ClO |
Furan, 2-chloro |
1.365 |
1 |
5 |
|
|
1.379 |
4 |
5 |
C2H5NO3 |
Nitric acid, ethyl ester |
1.455 |
2 |
5 |
C3H6O3 |
1,3,5-Trioxane |
1.415 |
1 |
4 |
|
|
1.415 |
2 |
4 |
|
|
1.415 |
1 |
5 |
|
|
1.415 |
3 |
5 |
|
|
1.415 |
3 |
6 |
|
|
1.415 |
2 |
6 |
C5H6O |
Pentadienal |
1.226 |
1 |
2 |
NH(CH3)CONH(CH3) |
Urea, N,N'-dimethyl- |
1.229 |
1 |
2 |
C5H10O |
3-Pentanone |
1.227 |
1 |
2 |
CF3COF |
trifluoroacetyl fluoride |
1.199 |
2 |
3 |
CF3COO- |
trifluoro acetate anion |
1.253 |
2 |
6 |
|
|
1.255 |
2 |
7 |
C6H5CHO |
benzaldehyde |
1.225 |
7 |
8 |