Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
CO- |
carbon monoxide anion |
1.223 |
1 |
2 |
CO |
Carbon monoxide |
1.126 |
1 |
2 |
CO+ |
carbon monoxide cation |
1.110 |
1 |
2 |
HCO- |
formyl anion |
1.224 |
1 |
3 |
HCO |
Formyl radical |
1.173 |
1 |
3 |
HCO+ |
Formyl cation |
1.102 |
1 |
3 |
COH+ |
Carbon Monoxide, protonated |
1.155 |
1 |
2 |
H2CO- |
formaldehyde anion |
1.294 |
1 |
2 |
H2CO |
Formaldehyde |
1.199 |
1 |
2 |
H2CO+ |
formaldehyde cation |
1.188 |
1 |
2 |
HOCH |
hydroxycarbene |
1.311 |
1 |
2 |
CH3O- |
methoxy anion |
1.312 |
1 |
2 |
CH3O+ |
Methoxy cation |
1.294 |
1 |
2 |
CH2OH |
Hydroxymethyl radical |
1.365 |
1 |
2 |
CH2OH+ |
hydroxymethyl cation |
1.245 |
1 |
2 |
CH3OH- |
Methyl alcohol anion |
1.414 |
1 |
2 |
CH3OH |
Methyl alcohol |
1.420 |
1 |
2 |
CH3OH+ |
Methyl alcohol cation |
1.356 |
1 |
2 |
CO2 |
Carbon dioxide |
1.160 |
1 |
2 |
|
|
1.160 |
1 |
3 |
CO2+ |
Carbon dioxide cation |
1.172 |
1 |
2 |
|
|
1.172 |
1 |
3 |
CCO |
Dicarbon monoxide |
1.162 |
2 |
3 |
NCO |
isocyanato radical |
1.176 |
2 |
3 |
OCS |
Carbonyl sulfide |
1.156 |
1 |
2 |
OCSe |
Carbonyl selenide |
1.153 |
1 |
2 |
FCO |
Carbonyl fluoride |
1.167 |
2 |
3 |
FCO+ |
Carbonyl fluoride cation |
1.115 |
2 |
3 |
ClCO |
carbonyl monochloride |
1.154 |
2 |
3 |
HNCO |
Isocyanic acid |
1.166 |
3 |
4 |
HOCN |
cyanic acid |
1.296 |
2 |
3 |
HOCO |
Hydrocarboxyl radical |
1.343 |
1 |
2 |
|
|
1.178 |
1 |
3 |
HCOO |
formate neutral radical |
1.250 |
1 |
3 |
|
|
1.251 |
1 |
4 |
HCCO |
ketenyl radical |
1.172 |
1 |
3 |
HFCO+ |
formyl fluoride cation |
1.238 |
1 |
2 |
HCOOH |
Formic acid |
1.345 |
1 |
2 |
|
|
1.197 |
1 |
3 |
C2H2O |
Oxirene |
1.499 |
1 |
2 |
|
|
1.499 |
1 |
3 |
CH2O2 |
Dioxirane |
1.387 |
1 |
4 |
|
|
1.387 |
1 |
5 |
CH2CO |
Ketene |
1.160 |
2 |
3 |
HCCOH |
ethynol |
1.309 |
1 |
3 |
H2COO |
Dioxymethyl radical |
2.246 |
2 |
5 |
|
|
1.256 |
1 |
2 |
H2COO+ |
dioxymethyl cation |
2.269 |
2 |
5 |
|
|
1.253 |
1 |
2 |
CHONH2 |
formamide |
1.209 |
1 |
2 |
CH3OO |
methylperoxy radical |
1.446 |
1 |
2 |
CH3CO |
Acetyl radical |
1.179 |
2 |
3 |
CNOH3 |
1,2-oxaziridine |
1.396 |
1 |
3 |
HOCHNH |
hydroxymethylimine |
1.345 |
1 |
2 |
BH3CO |
Borane carbonyl |
1.130 |
2 |
3 |
CH2COH+ |
ketene, protonated |
1.224 |
2 |
3 |
NaOCH3 |
Sodium methoxide |
1.373 |
2 |
3 |
CH2FOH |
fluoromethanol |
1.379 |
1 |
3 |
CH3CHO |
Acetaldehyde |
1.204 |
1 |
3 |
CH3CHO+ |
acetaldehyde cation |
1.197 |
1 |
3 |
C2H4O |
Ethylene oxide |
1.428 |
1 |
2 |
|
|
1.428 |
1 |
3 |
C2H4O+ |
ethylene oxide cation |
1.467 |
1 |
2 |
|
|
1.467 |
1 |
3 |
CH2(OH)2 |
methanediol |
1.407 |
1 |
2 |
|
|
1.407 |
1 |
3 |
CH2CHOH |
ethenol |
1.360 |
2 |
3 |
CH3OOH |
Methyl peroxide |
1.415 |
1 |
2 |
H2CONH2+ |
protonated formamide |
1.284 |
1 |
2 |
NH2CHOH+ |
Formamide, O-protonated |
1.284 |
1 |
2 |
CH3CHOH |
1-hydroxy-ethyl radical |
1.375 |
1 |
3 |
CH3CHOH+ |
acetaldehyde, protonated |
1.264 |
1 |
3 |
NH2CH2OH |
aminomethanol |
1.431 |
2 |
3 |
CH3CH2OH |
Ethanol |
1.427 |
2 |
3 |
CH3OCH3 |
Dimethyl ether |
1.410 |
1 |
2 |
|
|
1.410 |
1 |
3 |
C3O |
Tricarbon monoxide |
1.149 |
3 |
4 |
CF2O |
Carbonic difluoride |
1.171 |
1 |
2 |
CF2O+ |
Carbonic difluoride cation |
1.266 |
1 |
2 |
CCl2O |
Phosgene |
1.173 |
1 |
2 |
C2H2O2 |
Ethanedial |
1.202 |
1 |
5 |
|
|
1.202 |
2 |
6 |
C3H2O |
Propadienal |
1.168 |
3 |
4 |
HOCH2CN |
cyanomethanol |
1.412 |
1 |
3 |
NH2COOH |
Carbamic acid |
1.208 |
1 |
2 |
|
|
1.362 |
1 |
4 |
CH3NCO |
methylisocyante |
1.173 |
3 |
4 |
CH3ONO |
Methyl nitrite |
1.436 |
1 |
2 |
CH3COF |
Acetyl fluoride |
1.182 |
1 |
3 |
CH3COCl |
Acetyl Chloride |
1.179 |
1 |
3 |
NH2CONH2 |
Urea |
1.214 |
1 |
2 |
CH3COOH |
Acetic acid |
1.203 |
2 |
3 |
|
|
1.356 |
2 |
7 |
CH2CHCHO |
Acrolein |
1.208 |
1 |
4 |
CH3OCHO |
methyl formate |
1.199 |
3 |
4 |
|
|
1.441 |
1 |
2 |
|
|
1.339 |
2 |
3 |
CHOCH2OH |
hydroxy acetaldehyde |
1.398 |
1 |
3 |
|
|
1.206 |
2 |
4 |
C3H4O |
Cyclopropanone |
1.195 |
1 |
2 |
C3H4O |
Methylketene |
1.161 |
1 |
4 |
NH3COOH+ |
protonated Carbamic acid |
1.174 |
1 |
2 |
|
|
1.308 |
1 |
4 |
NH2COOH2+ |
Carbamic acid, O-protonated |
1.299 |
1 |
2 |
|
|
1.292 |
1 |
4 |
CH3CONH2 |
Acetamide |
1.215 |
2 |
4 |
HCONHCH3 |
N-methylformamide |
1.217 |
1 |
2 |
CH3COCH2 |
Acetonyl radical |
1.233 |
1 |
2 |
CH5N2O+ |
urea, N-protonated |
1.180 |
1 |
2 |
CH3C(OH)=NH |
Ethaninidic acid |
1.355 |
1 |
4 |
H2NCOHNH2+ |
urea, protonated |
1.309 |
1 |
2 |
CH2FCH2OH |
2-fluoroethanol |
1.417 |
1 |
3 |
CH2ClCH2OH |
2-Chloroethanol |
1.423 |
1 |
4 |
CH3COCH3- |
acetone anion |
1.289 |
1 |
2 |
CH3COCH3 |
Acetone |
1.209 |
1 |
2 |
C3H6O |
2-Propen-1-ol |
1.428 |
1 |
4 |
C2H6O2 |
1,2-Ethanediol |
1.423 |
2 |
3 |
|
|
1.423 |
1 |
4 |
CH3CH2CHO |
Propanal |
1.204 |
3 |
4 |
C3H6O |
Oxetane |
1.447 |
1 |
3 |
|
|
1.447 |
1 |
4 |
C3H5OH |
Cyclopropanol |
1.404 |
1 |
4 |
C3H6O |
Acetone enol |
1.369 |
2 |
4 |
CH2ClCH2OH2+ |
2-chloroethanol, protonated |
1.568 |
1 |
4 |
HOCH2CH2NH2 |
monoethanolamine |
1.415 |
3 |
4 |
C3H7OH |
1-Propanol |
1.427 |
3 |
4 |
CH3OC2H5 |
Ethane, methoxy- |
1.409 |
1 |
2 |
|
|
1.416 |
2 |
3 |
C3O2 |
Carbon suboxide |
1.160 |
2 |
4 |
|
|
1.160 |
3 |
5 |
BeCO3 |
Beryllium Carbonate |
1.183 |
1 |
2 |
|
|
1.397 |
1 |
4 |
|
|
1.397 |
1 |
5 |
MgCO3 |
Magnesium Carbonate |
1.202 |
1 |
2 |
|
|
1.373 |
1 |
4 |
|
|
1.373 |
1 |
5 |
CF3OH |
trifluoromethanol |
1.348 |
1 |
2 |
C3H2O2 |
Propiolic acid |
1.349 |
1 |
4 |
|
|
1.203 |
1 |
5 |
CHOOCHO |
diformyl ether |
1.185 |
2 |
4 |
|
|
1.185 |
3 |
5 |
|
|
1.376 |
1 |
2 |
|
|
1.376 |
1 |
3 |
CHCl2CHO |
dichloroacetaldehyde |
1.193 |
2 |
6 |
C3H3NO |
Isoxazole |
1.341 |
3 |
5 |
C3H3NO |
Oxazole |
1.354 |
1 |
2 |
|
|
1.369 |
1 |
5 |
CH3NO3 |
Methyl nitrate |
1.436 |
4 |
5 |
C3H4O2 |
β–Propiolactone |
1.185 |
2 |
3 |
|
|
1.460 |
1 |
7 |
|
|
1.365 |
1 |
2 |
C3H4O2 |
Methyl glyoxal |
1.201 |
1 |
4 |
|
|
1.209 |
2 |
5 |
C4H4O |
Furan |
1.361 |
1 |
2 |
|
|
1.361 |
1 |
3 |
CH3COCCH |
3-butyn-2-one |
1.210 |
2 |
3 |
C2H4O3 |
1,2,3-trioxolane |
1.424 |
2 |
4 |
|
|
1.424 |
3 |
5 |
HOCHCCHOH |
allenediol |
1.369 |
2 |
4 |
|
|
1.369 |
3 |
5 |
CH2CHCONH2 |
Acrylamide |
1.215 |
2 |
4 |
CH3OCH2CN |
Methoxyacetonitrile |
1.422 |
1 |
2 |
|
|
1.403 |
2 |
3 |
CH3CH2COOH |
Propanoic Acid |
1.356 |
1 |
4 |
|
|
1.204 |
1 |
5 |
CH3COOCH3 |
methyl acetate |
1.204 |
2 |
3 |
|
|
1.350 |
2 |
4 |
|
|
1.437 |
4 |
5 |
CH2CHOCHCH2 |
Vinyl ether |
1.365 |
1 |
2 |
|
|
1.365 |
1 |
3 |
HCOOC2H5 |
Ethyl formate |
1.450 |
2 |
3 |
|
|
1.200 |
4 |
5 |
|
|
1.338 |
3 |
4 |
C2H6N2O |
Urea, methyl- |
1.217 |
7 |
11 |
C3H6O2 |
1,3-Dioxolane |
1.420 |
2 |
4 |
|
|
1.413 |
1 |
4 |
|
|
1.413 |
1 |
5 |
|
|
1.420 |
3 |
5 |
C4H6O |
Cyclobutanone |
1.193 |
1 |
2 |
CHOCHCHCH3 |
2-Butenal |
1.206 |
4 |
5 |
CHOCH(CH3)CH3 |
Propanal, 2-methyl- |
1.201 |
11 |
13 |
CH3COCH2CH3 |
2-Butanone |
1.206 |
2 |
5 |
C3H8O2 |
1,3-Propanediol |
1.434 |
2 |
6 |
|
|
1.420 |
3 |
7 |
C4H8O |
Cyclobutanol |
1.409 |
1 |
5 |
C4H10O |
Ethoxy ethane |
1.416 |
1 |
2 |
|
|
1.416 |
1 |
3 |
C4H10O |
1-Butanol |
1.427 |
1 |
5 |
C4H10O |
Ethanol, 1,1-dimethyl- |
1.432 |
1 |
15 |
C4H10O |
Methyl propyl ether |
1.409 |
1 |
2 |
|
|
1.415 |
2 |
3 |
Na2CO3 |
Sodium Carbonate |
1.355 |
1 |
2 |
|
|
1.275 |
1 |
3 |
|
|
1.275 |
1 |
4 |
CF3OF |
Trifluoromethylhypofluorite |
1.394 |
1 |
2 |
ClCOClCO |
Oxalyl chloride |
1.179 |
1 |
3 |
|
|
1.179 |
2 |
4 |
C2H2O4 |
Oxalic Acid |
1.324 |
1 |
3 |
|
|
1.324 |
2 |
4 |
|
|
1.202 |
1 |
5 |
|
|
1.202 |
2 |
6 |
C3H2O3 |
vinylene carbonate |
1.185 |
1 |
2 |
|
|
1.371 |
1 |
3 |
|
|
1.371 |
1 |
4 |
|
|
1.382 |
3 |
5 |
|
|
1.382 |
4 |
6 |
CF3COOH |
trifluoroacetic acid |
1.337 |
2 |
3 |
|
|
1.194 |
2 |
4 |
C2H3NO3 |
Oxamic acid |
1.207 |
2 |
3 |
|
|
1.205 |
1 |
4 |
|
|
1.328 |
1 |
5 |
C4H3ClO |
Furan, 2-chloro |
1.369 |
4 |
5 |
|
|
1.353 |
1 |
5 |
C2H4CO3 |
Ethylene carbonate |
1.180 |
1 |
2 |
|
|
1.394 |
1 |
3 |
|
|
1.394 |
1 |
4 |
|
|
1.394 |
3 |
5 |
|
|
1.394 |
4 |
6 |
C2H4O4 |
Formic acid dimer |
1.218 |
1 |
3 |
|
|
1.218 |
2 |
4 |
|
|
1.309 |
1 |
5 |
|
|
1.309 |
2 |
6 |
C2H5NO3 |
Nitric acid, ethyl ester |
1.449 |
2 |
5 |
C4H6O2 |
γ–Butyrolactone |
1.441 |
4 |
5 |
|
|
1.363 |
1 |
5 |
|
|
1.195 |
1 |
6 |
C3H6O3 |
1,3,5-Trioxane |
1.410 |
1 |
4 |
|
|
1.410 |
2 |
4 |
|
|
1.410 |
1 |
5 |
|
|
1.410 |
3 |
5 |
|
|
1.410 |
3 |
6 |
|
|
1.410 |
2 |
6 |
C5H6O |
Pentadienal |
1.211 |
1 |
2 |
C4H6OS |
Dihydro-3-(2H)-thiophenone |
1.200 |
1 |
11 |
CH3CH(NH2)COOH |
Alanine |
1.337 |
4 |
5 |
|
|
1.200 |
4 |
6 |
NH2CH2CH2COOH |
β–alanine |
1.339 |
4 |
5 |
|
|
1.200 |
4 |
6 |
C4H7NO |
Ethoxyacetonitrile |
1.425 |
2 |
3 |
|
|
1.406 |
3 |
4 |
NH(CH3)CONH(CH3) |
Urea, N,N'-dimethyl- |
1.220 |
1 |
2 |
C5H8O |
Cyclopentanone |
1.204 |
1 |
2 |
C4H8O2 |
1,4-Dioxane |
1.418 |
3 |
5 |
|
|
1.418 |
4 |
5 |
|
|
1.418 |
2 |
6 |
|
|
1.418 |
1 |
6 |
C4H8O2 |
Ethyl acetate |
1.350 |
2 |
3 |
|
|
1.205 |
2 |
4 |
|
|
1.446 |
3 |
5 |
C5H8O |
Methyl cyclopropyl ketone |
1.214 |
1 |
2 |
C4H8O2 |
Butanoic acid |
1.358 |
1 |
5 |
|
|
1.204 |
1 |
6 |
C5H10O |
2-methylbutyraldehyde |
1.204 |
1 |
6 |
C5H10O |
3-Pentanone |
1.210 |
1 |
2 |
CF3COF |
trifluoroacetyl fluoride |
1.175 |
2 |
3 |
CF3COO- |
trifluoro acetate anion |
1.239 |
2 |
6 |
|
|
1.241 |
2 |
7 |
C5H4O2 |
furfural |
1.211 |
6 |
7 |
|
|
1.349 |
1 |
2 |
|
|
1.372 |
1 |
4 |
C5H5NO |
2(1H)-Pyridinone |
1.219 |
2 |
7 |
C6H6O |
2,5-Cyclohexadienone |
1.222 |
1 |
7 |
HO2CCHNH2CH2OH |
Serine |
1.346 |
1 |
2 |
|
|
1.207 |
1 |
3 |
|
|
1.409 |
5 |
6 |
C5H8O2 |
Acetylacetone |
1.208 |
2 |
6 |
|
|
1.208 |
3 |
7 |
C6H10O |
cyclohexanone |
1.207 |
1 |
7 |
C6H12O |
Oxepane |
1.419 |
1 |
2 |
|
|
1.421 |
1 |
7 |
C3H7OC3H7 |
di-n-propyl ether |
1.416 |
1 |
2 |
|
|
1.416 |
1 |
3 |
C6H5CHO |
benzaldehyde |
1.208 |
7 |
8 |
C5H9NO2 |
Proline |
1.203 |
6 |
7 |
|
|
1.351 |
6 |
8 |
C3H3N3O3 |
cyanuric acid |
1.205 |
1 |
7 |
|
|
1.205 |
2 |
8 |
|
|
1.205 |
3 |
9 |
C6H5COOH |
benzoic acid |
1.207 |
7 |
8 |
|
|
1.356 |
7 |
9 |
CH3COC6H5 |
acetophenone |
1.215 |
2 |
4 |
C6H12O6 |
Inositol |
1.412 |
1 |
7 |
|
|
1.412 |
2 |
8 |
|
|
1.412 |
3 |
9 |
|
|
1.412 |
4 |
10 |
|
|
1.412 |
5 |
11 |
|
|
1.412 |
6 |
12 |