Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
CO- |
carbon monoxide anion |
1.171 |
1 |
2 |
CO |
Carbon monoxide |
1.128 |
1 |
2 |
CO+ |
carbon monoxide cation |
1.114 |
1 |
2 |
HCO- |
formyl anion |
1.218 |
1 |
3 |
HCO+ |
Formyl cation |
1.106 |
1 |
3 |
COH+ |
Carbon Monoxide, protonated |
1.156 |
1 |
2 |
H2CO- |
formaldehyde anion |
1.238 |
1 |
2 |
H2CO |
Formaldehyde |
1.198 |
1 |
2 |
HOCH |
hydroxycarbene |
1.298 |
1 |
2 |
CH3O- |
methoxy anion |
1.315 |
1 |
2 |
CH3O+ |
Methoxy cation |
1.266 |
1 |
2 |
CH2OH |
Hydroxymethyl radical |
1.347 |
1 |
2 |
CH2OH+ |
hydroxymethyl cation |
1.241 |
1 |
2 |
CH3OH- |
Methyl alcohol anion |
1.403 |
1 |
2 |
CH3OH |
Methyl alcohol |
1.403 |
1 |
2 |
CH3OH+ |
Methyl alcohol cation |
1.327 |
1 |
2 |
CH3OH2+ |
Methanol, protonated |
1.480 |
1 |
2 |
CO2 |
Carbon dioxide |
1.162 |
1 |
2 |
|
|
1.162 |
1 |
3 |
CO2+ |
Carbon dioxide cation |
1.173 |
1 |
2 |
|
|
1.173 |
1 |
3 |
CCO |
Dicarbon monoxide |
1.165 |
2 |
3 |
NCO |
isocyanato radical |
1.180 |
2 |
3 |
OCS+ |
Carbonyl sulfide cation |
1.138 |
1 |
2 |
FCO |
Carbonyl fluoride |
1.169 |
2 |
3 |
FCO+ |
Carbonyl fluoride cation |
1.121 |
2 |
3 |
ClCO |
carbonyl monochloride |
1.163 |
2 |
3 |
HOCO+ |
Hydrocarboxyl cation |
1.212 |
1 |
2 |
|
|
1.128 |
1 |
3 |
HCOO |
formate neutral radical |
1.219 |
1 |
3 |
|
|
1.219 |
1 |
4 |
HFCO+ |
formyl fluoride cation |
1.206 |
1 |
2 |
COHCl |
Formyl chloride |
1.180 |
1 |
2 |
COHBr |
Formyl bromide |
1.178 |
1 |
2 |
HCOOH |
Formic acid |
1.332 |
1 |
2 |
|
|
1.199 |
1 |
3 |
H2COO |
Dioxymethyl radical |
2.227 |
2 |
5 |
|
|
1.262 |
1 |
2 |
H2COO+ |
dioxymethyl cation |
2.296 |
2 |
5 |
|
|
1.258 |
1 |
2 |
CHONH2 |
formamide |
1.210 |
1 |
2 |
CH3OO- |
methylperoxy anion |
1.364 |
1 |
2 |
CH3OO+ |
methylperoxy cation |
1.424 |
1 |
2 |
CH3CO+ |
acetyl cation |
1.119 |
2 |
3 |
CH2CHO |
Vinyloxy radical |
1.233 |
1 |
4 |
CNOH3 |
1,2-oxaziridine |
1.387 |
1 |
3 |
HOCHNH |
hydroxymethylimine |
1.331 |
1 |
2 |
BH3CO |
Borane carbonyl |
1.137 |
2 |
3 |
CH2COH+ |
ketene, protonated |
1.218 |
2 |
3 |
NaOCH3 |
Sodium methoxide |
1.357 |
2 |
3 |
CH2(OH)2 |
methanediol |
1.392 |
1 |
2 |
|
|
1.392 |
1 |
3 |
H2CONH2+ |
protonated formamide |
1.277 |
1 |
2 |
CH3CH2O |
Ethoxy radical |
1.316 |
2 |
3 |
CH3CHOH |
1-hydroxy-ethyl radical |
1.358 |
1 |
3 |
CH3CHOH+ |
acetaldehyde, protonated |
1.262 |
1 |
3 |
CH2CH2OH |
2-hydroxy ethyl radical |
1.413 |
1 |
2 |
CH3OCH2 |
methoxymethyl radical |
1.401 |
1 |
2 |
|
|
1.335 |
1 |
3 |
C3O |
Tricarbon monoxide |
1.152 |
3 |
4 |
COBr2 |
Carbonic dibromide |
1.174 |
1 |
2 |
H2CO3 |
Carbonic acid |
1.205 |
1 |
2 |
|
|
1.329 |
1 |
3 |
|
|
1.329 |
1 |
4 |
NH2COOH |
Carbamic acid |
1.210 |
1 |
2 |
|
|
1.351 |
1 |
4 |
H3CO3+ |
carbonic acid, protonated |
1.275 |
1 |
2 |
|
|
1.275 |
1 |
3 |
|
|
1.275 |
1 |
4 |
NH2CONH2 |
Urea |
1.217 |
1 |
2 |
NH3COOH+ |
protonated Carbamic acid |
1.177 |
1 |
2 |
|
|
1.301 |
1 |
4 |
NH2COOH2+ |
Carbamic acid, O-protonated |
1.291 |
1 |
2 |
|
|
1.285 |
1 |
4 |
HCONHCH3 |
N-methylformamide |
1.217 |
1 |
2 |
CH3COCH2 |
Acetonyl radical |
1.235 |
1 |
2 |
CH5N2O+ |
urea, N-protonated |
1.185 |
1 |
2 |
H2NCOHNH2+ |
urea, protonated |
1.301 |
1 |
2 |
CH2ClCH2OH |
2-Chloroethanol |
1.405 |
1 |
4 |
CH3COCH3- |
acetone anion |
1.230 |
1 |
2 |
C3H6O |
2-Propen-1-ol |
1.410 |
1 |
4 |
C3H6O |
Oxetane |
1.432 |
1 |
3 |
|
|
1.432 |
1 |
4 |
C3H5OH |
Cyclopropanol |
1.387 |
1 |
4 |
C3H6O |
Acetone enol |
1.354 |
2 |
4 |
CH2ClCH2OH2+ |
2-chloroethanol, protonated |
1.516 |
1 |
4 |
HOCH2CH2NH2 |
monoethanolamine |
1.395 |
3 |
4 |
CH3OC2H5 |
Ethane, methoxy- |
1.391 |
1 |
2 |
|
|
1.398 |
2 |
3 |
BeCO3 |
Beryllium Carbonate |
1.185 |
1 |
2 |
|
|
1.386 |
1 |
4 |
|
|
1.386 |
1 |
5 |
MgCO3 |
Magnesium Carbonate |
1.204 |
1 |
2 |
|
|
1.363 |
1 |
4 |
|
|
1.363 |
1 |
5 |
CF3OH |
trifluoromethanol |
1.336 |
1 |
2 |
C3H2O2 |
Propiolic acid |
1.338 |
1 |
4 |
|
|
1.207 |
1 |
5 |
C3H3NO |
Oxazole |
1.347 |
1 |
2 |
|
|
1.358 |
1 |
5 |
C3H4O2 |
Methyl glyoxal |
1.202 |
1 |
4 |
|
|
1.210 |
2 |
5 |
CH3COCCH |
3-butyn-2-one |
1.214 |
2 |
3 |
C2H4O3 |
1,2,3-trioxolane |
1.410 |
2 |
4 |
|
|
1.410 |
3 |
5 |
HOCHCCHOH |
allenediol |
1.353 |
2 |
4 |
|
|
1.353 |
3 |
5 |
CH3OCH2CN |
Methoxyacetonitrile |
1.402 |
1 |
2 |
|
|
1.388 |
2 |
3 |
CH3CH2COOH |
Propanoic Acid |
1.344 |
1 |
4 |
|
|
1.206 |
1 |
5 |
C4H10O |
1-Butanol |
1.408 |
1 |
5 |
C4H10O |
Methyl propyl ether |
1.391 |
1 |
2 |
|
|
1.395 |
2 |
3 |
Na2CO3 |
Sodium Carbonate |
1.347 |
1 |
2 |
|
|
1.271 |
1 |
3 |
|
|
1.271 |
1 |
4 |
CF3OF |
Trifluoromethylhypofluorite |
1.378 |
1 |
2 |
ClCOClCO |
Oxalyl chloride |
1.182 |
1 |
3 |
|
|
1.182 |
2 |
4 |
C2H4CO3 |
Ethylene carbonate |
1.182 |
1 |
2 |
|
|
1.383 |
1 |
3 |
|
|
1.383 |
1 |
4 |
|
|
1.383 |
3 |
5 |
|
|
1.383 |
4 |
6 |
C2H4O4 |
Formic acid dimer |
1.259 |
1 |
3 |
|
|
1.244 |
1 |
5 |
|
|
1.259 |
2 |
4 |
|
|
1.244 |
2 |
6 |
C5H6O |
Pentadienal |
1.212 |
1 |
2 |
C4H7NO |
Ethoxyacetonitrile |
1.406 |
2 |
3 |
|
|
1.389 |
3 |
4 |
NH(CH3)CONH(CH3) |
Urea, N,N'-dimethyl- |
1.224 |
1 |
2 |
C5H8O |
Cyclopentanone |
1.206 |
1 |
2 |
C4H8O2 |
Ethyl acetate |
1.340 |
2 |
3 |
|
|
1.207 |
2 |
4 |
|
|
1.425 |
3 |
5 |
C4H8O2 |
Butanoic acid |
1.345 |
1 |
5 |
|
|
1.206 |
1 |
6 |
C5H10O |
2-methylbutyraldehyde |
1.204 |
1 |
6 |
CF3COO- |
trifluoro acetate anion |
1.239 |
2 |
6 |
|
|
1.241 |
2 |
7 |
C6H6O |
2,5-Cyclohexadienone |
1.225 |
1 |
7 |
C5H8O2 |
Acetylacetone |
1.210 |
2 |
6 |
|
|
1.210 |
3 |
7 |
C6H12O |
Oxepane |
1.401 |
1 |
2 |
|
|
1.405 |
1 |
7 |
C5H9NO2 |
Proline |
1.202 |
6 |
7 |
|
|
1.341 |
6 |
8 |
C3H3N3O3 |
cyanuric acid |
1.207 |
1 |
7 |
|
|
1.207 |
2 |
8 |
|
|
1.207 |
3 |
9 |