Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
CO- |
carbon monoxide anion |
1.189 |
1 |
2 |
CO |
Carbon monoxide |
1.126 |
1 |
2 |
CO+ |
carbon monoxide cation |
1.091 |
1 |
2 |
HCO- |
formyl anion |
1.236 |
1 |
3 |
HCO |
Formyl radical |
1.171 |
1 |
3 |
HCO+ |
Formyl cation |
1.102 |
1 |
3 |
COH+ |
Carbon Monoxide, protonated |
1.153 |
1 |
2 |
H2CO- |
formaldehyde anion |
1.277 |
1 |
2 |
H2CO |
Formaldehyde |
1.202 |
1 |
2 |
H2CO+ |
formaldehyde cation |
1.199 |
1 |
2 |
HOCH |
hydroxycarbene |
1.308 |
1 |
2 |
CH3O- |
methoxy anion |
1.345 |
1 |
2 |
CH3O+ |
Methoxy cation |
1.322 |
1 |
2 |
CH2OH |
Hydroxymethyl radical |
1.363 |
1 |
2 |
CH2OH+ |
hydroxymethyl cation |
1.242 |
1 |
2 |
CH3OH- |
Methyl alcohol anion |
1.418 |
1 |
2 |
CH3OH |
Methyl alcohol |
1.418 |
1 |
2 |
CH3OH+ |
Methyl alcohol cation |
1.403 |
1 |
2 |
CH3OH2+ |
Methanol, protonated |
1.507 |
1 |
2 |
CO2- |
Carbon dioxide anion |
1.228 |
1 |
2 |
|
|
1.228 |
1 |
3 |
CO2 |
Carbon dioxide |
1.157 |
1 |
2 |
|
|
1.157 |
1 |
3 |
CO2+ |
Carbon dioxide cation |
1.236 |
1 |
2 |
|
|
1.113 |
1 |
3 |
CCO |
Dicarbon monoxide |
1.152 |
2 |
3 |
NCO |
isocyanato radical |
1.159 |
2 |
3 |
OCS |
Carbonyl sulfide |
1.150 |
1 |
2 |
OCS+ |
Carbonyl sulfide cation |
1.113 |
1 |
2 |
OCSe |
Carbonyl selenide |
1.146 |
1 |
2 |
FCO |
Carbonyl fluoride |
1.162 |
2 |
3 |
FCO+ |
Carbonyl fluoride cation |
1.112 |
2 |
3 |
ClCO |
carbonyl monochloride |
1.153 |
2 |
3 |
HOCO |
Hydrocarboxyl radical |
1.338 |
1 |
2 |
|
|
1.172 |
1 |
3 |
HOCO+ |
Hydrocarboxyl cation |
1.225 |
1 |
2 |
|
|
1.118 |
1 |
3 |
HCOO |
formate neutral radical |
1.192 |
1 |
3 |
|
|
1.331 |
1 |
4 |
HCCO |
ketenyl radical |
1.159 |
1 |
3 |
HFCO+ |
formyl fluoride cation |
1.245 |
1 |
2 |
COHCl |
Formyl chloride |
1.180 |
1 |
2 |
COHBr |
Formyl bromide |
1.179 |
1 |
2 |
HCOOH |
Formic acid |
1.339 |
1 |
2 |
|
|
1.195 |
1 |
3 |
C2H2O |
Oxirene |
1.486 |
1 |
2 |
|
|
1.486 |
1 |
3 |
CH2CO |
Ketene |
1.157 |
2 |
3 |
H2COO |
Dioxymethyl radical |
2.219 |
2 |
5 |
|
|
1.239 |
1 |
2 |
H2COO+ |
dioxymethyl cation |
2.227 |
2 |
5 |
|
|
1.243 |
1 |
2 |
CHONH2 |
formamide |
1.207 |
1 |
2 |
CNOH3 |
1,2-oxaziridine |
1.391 |
1 |
3 |
CH2OOH |
CH2OOH radical |
1.361 |
1 |
2 |
HOCHNH |
hydroxymethylimine |
1.343 |
1 |
2 |
BH3CO |
Borane carbonyl |
1.123 |
2 |
3 |
CH2COH+ |
ketene, protonated |
1.223 |
2 |
3 |
NaOCH3 |
Sodium methoxide |
1.373 |
2 |
3 |
CH2FOH |
fluoromethanol |
1.377 |
1 |
3 |
CH3CHO |
Acetaldehyde |
1.204 |
1 |
3 |
C2H4O |
Ethylene oxide |
1.423 |
1 |
2 |
|
|
1.423 |
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 |
1.283 |
1 |
2 |
CH3CHOH |
1-hydroxy-ethyl radical |
1.372 |
1 |
3 |
CH3CHOH+ |
acetaldehyde, protonated |
1.257 |
1 |
3 |
NH2CH2OH |
aminomethanol |
1.422 |
2 |
3 |
CH3OCH2 |
methoxymethyl radical |
1.416 |
1 |
2 |
|
|
1.351 |
1 |
3 |
C3O |
Tricarbon monoxide |
1.141 |
3 |
4 |
CF2O |
Carbonic difluoride |
1.168 |
1 |
2 |
CF2O+ |
Carbonic difluoride cation |
1.268 |
1 |
2 |
COFCl |
Carbonic chloride fluoride |
1.171 |
1 |
2 |
COBr2 |
Carbonic dibromide |
1.171 |
1 |
2 |
C2H2O2 |
Ethanedial |
1.202 |
1 |
5 |
|
|
1.202 |
2 |
6 |
H2CO3 |
Carbonic acid |
1.199 |
1 |
2 |
|
|
1.332 |
1 |
3 |
|
|
1.332 |
1 |
4 |
C3H2O |
Propadienal |
1.162 |
3 |
4 |
HOCH2CN |
cyanomethanol |
1.407 |
1 |
3 |
NH2COOH |
Carbamic acid |
1.204 |
1 |
2 |
|
|
1.351 |
1 |
4 |
CH3NCO |
methylisocyante |
1.169 |
3 |
4 |
H3CO3+ |
carbonic acid, protonated |
1.275 |
1 |
2 |
|
|
1.275 |
1 |
3 |
|
|
1.275 |
1 |
4 |
NH2CONH2 |
Urea |
1.209 |
1 |
2 |
CH2CHCHO |
Acrolein |
1.206 |
1 |
4 |
C3H4O |
Cyclopropanone |
1.194 |
1 |
2 |
NH3COOH+ |
protonated Carbamic acid |
1.172 |
1 |
2 |
|
|
1.308 |
1 |
4 |
NH2COOH2+ |
Carbamic acid, O-protonated |
1.293 |
1 |
2 |
|
|
1.287 |
1 |
4 |
HCONHCH3 |
N-methylformamide |
1.211 |
1 |
2 |
CH3COCH2 |
Acetonyl radical |
1.205 |
1 |
2 |
CH5N2O+ |
urea, N-protonated |
1.180 |
1 |
2 |
CH3C(OH)=NH |
Ethaninidic acid |
1.351 |
1 |
4 |
H2NCOHNH2+ |
urea, protonated |
1.304 |
1 |
2 |
CH2FCH2OH |
2-fluoroethanol |
1.413 |
1 |
3 |
CH2ClCH2OH |
2-Chloroethanol |
1.418 |
1 |
4 |
C3H6O |
2-Propen-1-ol |
1.423 |
1 |
4 |
CH3CH2CHO |
Propanal |
1.204 |
3 |
4 |
C3H6O |
Oxetane |
1.440 |
1 |
3 |
|
|
1.440 |
1 |
4 |
C3H5OH |
Cyclopropanol |
1.399 |
1 |
4 |
C3H6O |
Acetone enol |
1.368 |
2 |
4 |
CH2ClCH2OH2+ |
2-chloroethanol, protonated |
1.530 |
1 |
4 |
HOCH2CH2NH2 |
monoethanolamine |
1.412 |
3 |
4 |
C3O2 |
Carbon suboxide |
1.154 |
2 |
4 |
|
|
1.154 |
3 |
5 |
BeCO3 |
Beryllium Carbonate |
1.181 |
1 |
2 |
|
|
1.384 |
1 |
4 |
|
|
1.384 |
1 |
5 |
MgCO3 |
Magnesium Carbonate |
1.199 |
1 |
2 |
|
|
1.362 |
1 |
4 |
|
|
1.362 |
1 |
5 |
CF3OH |
trifluoromethanol |
1.344 |
1 |
2 |
CHOCOOH |
oxo acetic acid |
1.202 |
1 |
3 |
|
|
1.194 |
2 |
4 |
|
|
1.330 |
2 |
5 |
C3H2O2 |
Propiolic acid |
1.341 |
1 |
4 |
|
|
1.197 |
1 |
5 |
CHOOCHO |
diformyl ether |
1.184 |
2 |
4 |
|
|
1.184 |
3 |
5 |
|
|
1.366 |
1 |
2 |
|
|
1.366 |
1 |
3 |
CHCl2CHO |
dichloroacetaldehyde |
1.194 |
2 |
6 |
C3H3NO |
Isoxazole |
1.340 |
3 |
5 |
C3H3NO |
Oxazole |
1.349 |
1 |
2 |
|
|
1.364 |
1 |
5 |
C3H4O2 |
Methyl glyoxal |
1.201 |
1 |
4 |
|
|
1.207 |
2 |
5 |
HOCH2COOH |
Hydroxyacetic acid |
1.399 |
1 |
5 |
|
|
1.338 |
2 |
3 |
|
|
1.201 |
2 |
4 |
CH3COCCH |
3-butyn-2-one |
1.206 |
2 |
3 |
C2H4O3 |
1,2,3-trioxolane |
1.419 |
2 |
4 |
|
|
1.419 |
3 |
5 |
HOCHCCHOH |
allenediol |
1.366 |
2 |
4 |
|
|
1.366 |
3 |
5 |
Na2CO3 |
Sodium Carbonate |
1.344 |
1 |
2 |
|
|
1.271 |
1 |
3 |
|
|
1.271 |
1 |
4 |
C4H6O2 |
γ–Butyrolactone |
1.355 |
1 |
5 |
|
|
1.192 |
1 |
6 |
|
|
1.434 |
4 |
5 |
NH(CH3)CONH(CH3) |
Urea, N,N'-dimethyl- |
1.214 |
1 |
2 |
C4H8O2 |
Ethyl acetate |
1.342 |
2 |
3 |
|
|
1.202 |
2 |
4 |
|
|
1.435 |
3 |
5 |
C5H10O |
2-methylbutyraldehyde |
1.204 |
1 |
6 |
CF3COF |
trifluoroacetyl fluoride |
1.179 |
2 |
3 |
CF3COO- |
trifluoro acetate anion |
1.236 |
2 |
6 |
|
|
1.238 |
2 |
7 |