Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
CO- |
carbon monoxide anion |
1.189 |
1 |
2 |
CO |
Carbon monoxide |
1.135 |
1 |
2 |
CO+ |
carbon monoxide cation |
1.090 |
1 |
2 |
HCO- |
formyl anion |
1.241 |
1 |
3 |
HCO |
Formyl radical |
1.179 |
1 |
3 |
HCO+ |
Formyl cation |
1.115 |
1 |
3 |
COH+ |
Carbon Monoxide, protonated |
1.154 |
1 |
2 |
H2CO- |
formaldehyde anion |
1.271 |
1 |
2 |
H2CO |
Formaldehyde |
1.209 |
1 |
2 |
H2CO+ |
formaldehyde cation |
1.190 |
1 |
2 |
HOCH |
hydroxycarbene |
1.307 |
1 |
2 |
CH3O- |
methoxy anion |
1.346 |
1 |
2 |
CH3O+ |
Methoxy cation |
1.288 |
1 |
2 |
CH2OH |
Hydroxymethyl radical |
1.362 |
1 |
2 |
CH2OH+ |
hydroxymethyl cation |
1.245 |
1 |
2 |
CH3OH- |
Methyl alcohol anion |
1.418 |
1 |
2 |
CH3OH |
Methyl alcohol |
1.413 |
1 |
2 |
CH3OH+ |
Methyl alcohol cation |
1.293 |
1 |
2 |
CH3OH2+ |
Methanol, protonated |
1.503 |
1 |
2 |
CO2- |
Carbon dioxide anion |
1.231 |
1 |
2 |
|
|
1.231 |
1 |
3 |
CO2 |
Carbon dioxide |
1.166 |
1 |
2 |
|
|
1.166 |
1 |
3 |
CO2+ |
Carbon dioxide cation |
1.161 |
1 |
2 |
|
|
1.161 |
1 |
3 |
CCO |
Dicarbon monoxide |
1.159 |
2 |
3 |
NCO |
isocyanato radical |
1.155 |
2 |
3 |
OCS |
Carbonyl sulfide |
1.164 |
1 |
2 |
OCS+ |
Carbonyl sulfide cation |
1.101 |
1 |
2 |
OCSe |
Carbonyl selenide |
1.164 |
1 |
2 |
FCO |
Carbonyl fluoride |
1.168 |
2 |
3 |
FCO+ |
Carbonyl fluoride cation |
1.126 |
2 |
3 |
ClCO |
carbonyl monochloride |
1.162 |
2 |
3 |
HOCO |
Hydrocarboxyl radical |
1.338 |
1 |
2 |
|
|
1.179 |
1 |
3 |
HOCO+ |
Hydrocarboxyl cation |
1.221 |
1 |
2 |
|
|
1.132 |
1 |
3 |
HCOO |
formate neutral radical |
1.200 |
1 |
3 |
|
|
1.323 |
1 |
4 |
HCCO |
ketenyl radical |
1.160 |
1 |
3 |
HFCO |
formyl fluoride |
1.181 |
1 |
2 |
HFCO+ |
formyl fluoride cation |
1.243 |
1 |
2 |
COHCl |
Formyl chloride |
1.183 |
1 |
2 |
COHBr |
Formyl bromide |
1.181 |
1 |
2 |
HCOOH |
Formic acid |
1.342 |
1 |
2 |
|
|
1.201 |
1 |
3 |
C2H2O |
Oxirene |
1.497 |
1 |
2 |
|
|
1.497 |
1 |
3 |
CH2O2 |
Dioxirane |
1.378 |
1 |
4 |
|
|
1.378 |
1 |
5 |
CH2CO |
Ketene |
1.164 |
2 |
3 |
CH2CO+ |
Ketene cation |
1.117 |
2 |
3 |
H2COO |
Dioxymethyl radical |
2.227 |
2 |
5 |
|
|
1.280 |
1 |
2 |
H2COO+ |
dioxymethyl cation |
2.228 |
2 |
5 |
|
|
1.248 |
1 |
2 |
CHONH2 |
formamide |
1.210 |
1 |
2 |
CH3OO- |
methylperoxy anion |
1.374 |
1 |
2 |
CH3OO+ |
methylperoxy cation |
1.505 |
1 |
2 |
CH3CO- |
Acetyl anion |
1.190 |
2 |
3 |
CH3CO+ |
acetyl cation |
1.123 |
2 |
3 |
CNOH3 |
1,2-oxaziridine |
1.397 |
1 |
3 |
CH2OOH |
CH2OOH radical |
1.355 |
1 |
2 |
HOCHNH |
hydroxymethylimine |
1.341 |
1 |
2 |
BH3CO |
Borane carbonyl |
1.133 |
2 |
3 |
CH2COH+ |
ketene, protonated |
1.221 |
2 |
3 |
NaOCH3 |
Sodium methoxide |
1.374 |
2 |
3 |
CH2FOH |
fluoromethanol |
1.375 |
1 |
3 |
CH3CHO |
Acetaldehyde |
1.211 |
1 |
3 |
CH3CHO+ |
acetaldehyde cation |
1.199 |
1 |
3 |
C2H4O |
Ethylene oxide |
1.429 |
1 |
2 |
|
|
1.429 |
1 |
3 |
C2H4O+ |
ethylene oxide cation |
1.471 |
1 |
2 |
|
|
1.471 |
1 |
3 |
CH2(OH)2 |
methanediol |
1.401 |
1 |
2 |
|
|
1.401 |
1 |
3 |
H2CONH2+ |
protonated formamide |
1.282 |
1 |
2 |
NH2CHOH+ |
Formamide, O-protonated |
1.282 |
1 |
2 |
CH3CH2O |
Ethoxy radical |
1.368 |
2 |
3 |
CH3CHOH |
1-hydroxy-ethyl radical |
1.371 |
1 |
3 |
CH3CHOH+ |
acetaldehyde, protonated |
1.260 |
1 |
3 |
NH2CH2OH |
aminomethanol |
1.425 |
2 |
3 |
CH2CH2OH |
2-hydroxy ethyl radical |
1.421 |
1 |
2 |
CH3OCH2 |
methoxymethyl radical |
1.414 |
1 |
2 |
|
|
1.350 |
1 |
3 |
CH3CH2OH |
Ethanol |
1.423 |
2 |
3 |
CH3OCH3 |
Dimethyl ether |
1.407 |
1 |
2 |
|
|
1.407 |
1 |
3 |
C3O |
Tricarbon monoxide |
1.154 |
3 |
4 |
CF2O |
Carbonic difluoride |
1.174 |
1 |
2 |
CF2O+ |
Carbonic difluoride cation |
1.267 |
1 |
2 |
CCl2O |
Phosgene |
1.178 |
1 |
2 |
COFCl |
Carbonic chloride fluoride |
1.176 |
1 |
2 |
COBr2 |
Carbonic dibromide |
1.175 |
1 |
2 |
HCO3- |
bicarbonate anion |
1.425 |
1 |
2 |
|
|
1.235 |
1 |
4 |
|
|
1.251 |
1 |
5 |
C2H2O2 |
Ethanedial |
1.210 |
1 |
5 |
|
|
1.210 |
2 |
6 |
H2CO3 |
Carbonic acid |
1.204 |
1 |
2 |
|
|
1.334 |
1 |
3 |
|
|
1.334 |
1 |
4 |
C3H2O |
Propadienal |
1.170 |
3 |
4 |
HOCH2CN |
cyanomethanol |
1.410 |
1 |
3 |
NH2COOH |
Carbamic acid |
1.209 |
1 |
2 |
|
|
1.355 |
1 |
4 |
CH3NCO |
methylisocyante |
1.178 |
3 |
4 |
CH3ONO |
Methyl nitrite |
1.431 |
1 |
2 |
H3CO3+ |
carbonic acid, protonated |
1.276 |
1 |
2 |
|
|
1.276 |
1 |
3 |
|
|
1.276 |
1 |
4 |
CH3COF |
Acetyl fluoride |
1.185 |
1 |
3 |
CH3COCl |
Acetyl Chloride |
1.184 |
1 |
3 |
NH2CONH2 |
Urea |
1.212 |
1 |
2 |
CH3COOH |
Acetic acid |
1.213 |
2 |
3 |
|
|
1.342 |
2 |
7 |
CH2CHCHO |
Acrolein |
1.214 |
1 |
4 |
CH3OCHO |
methyl formate |
1.427 |
1 |
2 |
|
|
1.202 |
3 |
4 |
|
|
1.330 |
2 |
3 |
CHOCH2OH |
hydroxy acetaldehyde |
1.394 |
1 |
3 |
|
|
1.205 |
2 |
4 |
C3H4O |
Cyclopropanone |
1.273 |
1 |
2 |
NH3COOH+ |
protonated Carbamic acid |
1.179 |
1 |
2 |
|
|
1.307 |
1 |
4 |
NH2COOH2+ |
Carbamic acid, O-protonated |
1.293 |
1 |
2 |
|
|
1.287 |
1 |
4 |
CH3CONH2 |
Acetamide |
1.213 |
2 |
4 |
HCONHCH3 |
N-methylformamide |
1.218 |
1 |
2 |
CH3COCH2 |
Acetonyl radical |
1.196 |
1 |
2 |
CH5N2O+ |
urea, N-protonated |
1.186 |
1 |
2 |
CH3C(OH)=NH |
Ethaninidic acid |
1.349 |
1 |
4 |
H2NCOHNH2+ |
urea, protonated |
1.304 |
1 |
2 |
CH2FCH2OH |
2-fluoroethanol |
1.413 |
1 |
3 |
CH2ClCH2OH |
2-Chloroethanol |
1.419 |
1 |
4 |
CH3COCH3- |
acetone anion |
1.271 |
1 |
2 |
CH3COCH3 |
Acetone |
1.215 |
1 |
2 |
C3H6O |
Propylene oxide |
1.432 |
1 |
6 |
|
|
1.433 |
1 |
8 |
C3H6O |
2-Propen-1-ol |
2.074 |
1 |
4 |
CH3CH2CHO |
Propanal |
1.214 |
3 |
4 |
C3H6O |
Oxetane |
1.446 |
1 |
3 |
|
|
1.446 |
1 |
4 |
C3H5OH |
Cyclopropanol |
1.398 |
1 |
4 |
C3H6O |
Acetone enol |
1.365 |
2 |
4 |
CH2ClCH2OH2+ |
2-chloroethanol, protonated |
1.528 |
1 |
4 |
HOCH2CH2NH2 |
monoethanolamine |
1.411 |
3 |
4 |
CH3CHOHCH3 |
Isopropyl alcohol |
1.420 |
1 |
4 |
C3H7OH |
1-Propanol |
1.424 |
3 |
4 |
C3O2 |
Carbon suboxide |
1.166 |
2 |
4 |
|
|
1.166 |
3 |
5 |
C3O2+ |
Carbon suboxide cation |
1.109 |
2 |
4 |
|
|
1.109 |
3 |
5 |
BeCO3 |
Beryllium Carbonate |
1.185 |
1 |
2 |
|
|
1.393 |
1 |
4 |
|
|
1.393 |
1 |
5 |
MgCO3 |
Magnesium Carbonate |
1.203 |
1 |
2 |
|
|
1.370 |
1 |
4 |
|
|
1.370 |
1 |
5 |
CF3OH |
trifluoromethanol |
1.341 |
1 |
2 |
C3H2O2 |
Propiolic acid |
1.344 |
1 |
4 |
|
|
1.206 |
1 |
5 |
CHOOCHO |
diformyl ether |
1.190 |
2 |
4 |
|
|
1.190 |
3 |
5 |
|
|
1.371 |
1 |
2 |
|
|
1.371 |
1 |
3 |
CHCl2CHO |
dichloroacetaldehyde |
1.201 |
2 |
6 |
C3H3NO |
Isoxazole |
1.341 |
3 |
5 |
C3H3NO |
Oxazole |
1.351 |
1 |
2 |
|
|
1.362 |
1 |
5 |
C3H4O2 |
Methyl glyoxal |
1.210 |
1 |
4 |
|
|
1.216 |
2 |
5 |
HOCH2COOH |
Hydroxyacetic acid |
1.397 |
1 |
5 |
|
|
1.339 |
2 |
3 |
|
|
1.208 |
2 |
4 |
CH3COCCH |
3-butyn-2-one |
1.217 |
2 |
3 |
C2H4O3 |
1,2,3-trioxolane |
1.418 |
2 |
4 |
|
|
1.418 |
3 |
5 |
HOCHCCHOH |
allenediol |
1.364 |
2 |
4 |
|
|
1.364 |
3 |
5 |
CH3OCH2CN |
Methoxyacetonitrile |
1.417 |
1 |
2 |
|
|
1.400 |
2 |
3 |
CH3CH2COOH |
Propanoic Acid |
1.352 |
1 |
4 |
|
|
1.206 |
1 |
5 |
HCOOC2H5 |
Ethyl formate |
1.441 |
2 |
3 |
|
|
1.204 |
4 |
5 |
|
|
1.335 |
3 |
4 |
C4H10O |
1-Butanol |
1.421 |
1 |
5 |
C4H10O |
1-Propanol, 2-methyl- |
1.414 |
2 |
5 |
C4H10O |
Methyl propyl ether |
1.407 |
1 |
2 |
|
|
1.409 |
2 |
3 |
Na2CO3 |
Sodium Carbonate |
1.346 |
1 |
2 |
|
|
1.271 |
1 |
3 |
|
|
1.271 |
1 |
4 |
CF3OF |
Trifluoromethylhypofluorite |
1.384 |
1 |
2 |
ClCOClCO |
Oxalyl chloride |
1.188 |
1 |
3 |
|
|
1.188 |
2 |
4 |
C2H2O4 |
Oxalic Acid |
1.320 |
1 |
3 |
|
|
1.206 |
1 |
5 |
|
|
1.320 |
2 |
4 |
|
|
1.206 |
2 |
6 |
C3H2O3 |
vinylene carbonate |
1.188 |
1 |
2 |
|
|
1.364 |
1 |
3 |
|
|
1.364 |
1 |
4 |
|
|
1.374 |
3 |
5 |
|
|
1.374 |
4 |
6 |
C2H4CO3 |
Ethylene carbonate |
1.182 |
1 |
2 |
|
|
1.390 |
1 |
3 |
|
|
1.390 |
1 |
4 |
|
|
1.390 |
3 |
5 |
|
|
1.390 |
4 |
6 |
C2H4O4 |
Formic acid dimer |
1.220 |
1 |
3 |
|
|
1.308 |
1 |
5 |
|
|
1.220 |
2 |
4 |
|
|
1.308 |
2 |
6 |
C4H6O2 |
γ–Butyrolactone |
1.360 |
1 |
5 |
|
|
1.198 |
1 |
6 |
|
|
1.435 |
4 |
5 |
C3H6O3 |
1,3,5-Trioxane |
1.403 |
1 |
4 |
|
|
1.403 |
1 |
5 |
|
|
1.403 |
2 |
4 |
|
|
1.403 |
2 |
6 |
|
|
1.403 |
3 |
5 |
|
|
1.403 |
3 |
6 |
C5H6O |
Pentadienal |
1.217 |
1 |
2 |
NH(CH3)CONH(CH3) |
Urea, N,N'-dimethyl- |
1.220 |
1 |
2 |
C5H8O |
Cyclopentanone |
1.210 |
1 |
2 |
C4H8O2 |
Ethyl acetate |
1.345 |
2 |
3 |
|
|
1.208 |
2 |
4 |
|
|
1.437 |
3 |
5 |
C4H8O2 |
Butanoic acid |
1.353 |
1 |
5 |
|
|
1.207 |
1 |
6 |
C5H10O |
2-methylbutyraldehyde |
1.211 |
1 |
6 |
C5H10O |
3-Pentanone |
1.216 |
1 |
2 |
CF3COO- |
trifluoro acetate anion |
1.243 |
2 |
6 |
|
|
1.244 |
2 |
7 |
C5H4O2 |
furfural |
1.217 |
6 |
7 |
|
|
1.348 |
1 |
2 |
|
|
1.359 |
1 |
4 |
C6H6O |
2,5-Cyclohexadienone |
1.228 |
1 |
7 |
C6H12O |
Oxepane |
1.414 |
1 |
2 |
|
|
1.417 |
1 |
7 |
C6H5CHO |
benzaldehyde |
1.214 |
7 |
8 |
C5H9NO2 |
Proline |
1.204 |
6 |
7 |
|
|
1.347 |
6 |
8 |
C6H12O2 |
Hexanoic acid |
1.353 |
6 |
7 |
|
|
1.206 |
6 |
8 |
C6H12O2 |
Methyl pivalate |
1.346 |
3 |
6 |
|
|
1.209 |
3 |
7 |
|
|
1.428 |
6 |
8 |
C3H3N3O3 |
cyanuric acid |
1.208 |
1 |
7 |
|
|
1.208 |
2 |
8 |
|
|
1.208 |
3 |
9 |