Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
CO- |
carbon monoxide anion |
1.230 |
1 |
2 |
CO |
Carbon monoxide |
1.134 |
1 |
2 |
CO+ |
carbon monoxide cation |
1.121 |
1 |
2 |
HCO- |
formyl anion |
1.229 |
1 |
3 |
HCO |
Formyl radical |
1.177 |
1 |
3 |
HCO+ |
Formyl cation |
1.112 |
1 |
3 |
COH+ |
Carbon Monoxide, protonated |
1.160 |
1 |
2 |
H2CO- |
formaldehyde anion |
1.285 |
1 |
2 |
H2CO |
Formaldehyde |
1.199 |
1 |
2 |
H2CO+ |
formaldehyde cation |
1.178 |
1 |
2 |
HOCH |
hydroxycarbene |
1.305 |
1 |
2 |
CH3O- |
methoxy anion |
1.289 |
1 |
2 |
CH3O+ |
Methoxy cation |
1.271 |
1 |
2 |
CH2OH |
Hydroxymethyl radical |
1.350 |
1 |
2 |
CH2OH+ |
hydroxymethyl cation |
1.243 |
1 |
2 |
CH3OH- |
Methyl alcohol anion |
1.327 |
1 |
2 |
CH3OH |
Methyl alcohol |
1.395 |
1 |
2 |
CH3OH+ |
Methyl alcohol cation |
1.330 |
1 |
2 |
CH3OH2+ |
Methanol, protonated |
1.476 |
1 |
2 |
CO2- |
Carbon dioxide anion |
1.242 |
1 |
2 |
|
|
1.242 |
1 |
3 |
CO2 |
Carbon dioxide |
1.165 |
1 |
2 |
|
|
1.165 |
1 |
3 |
CO2+ |
Carbon dioxide cation |
1.177 |
1 |
2 |
|
|
1.177 |
1 |
3 |
CCO |
Dicarbon monoxide |
1.169 |
2 |
3 |
NCO |
isocyanato radical |
1.184 |
2 |
3 |
OCS |
Carbonyl sulfide |
1.163 |
1 |
2 |
OCSe |
Carbonyl selenide |
1.160 |
1 |
2 |
FCO |
Carbonyl fluoride |
1.176 |
2 |
3 |
FCO+ |
Carbonyl fluoride cation |
1.124 |
2 |
3 |
ClCO |
carbonyl monochloride |
1.167 |
2 |
3 |
HNCO |
Isocyanic acid |
1.170 |
3 |
4 |
HOCO |
Hydrocarboxyl radical |
1.329 |
1 |
2 |
|
|
1.184 |
1 |
3 |
HCOO |
formate neutral radical |
1.221 |
1 |
3 |
|
|
1.221 |
1 |
4 |
HCCO |
ketenyl radical |
1.179 |
1 |
3 |
HFCO+ |
formyl fluoride cation |
1.211 |
1 |
2 |
HCOOH |
Formic acid |
1.333 |
1 |
2 |
|
|
1.200 |
1 |
3 |
C2H2O |
Oxirene |
1.483 |
1 |
2 |
|
|
1.483 |
1 |
3 |
CH2O2 |
Dioxirane |
1.379 |
1 |
4 |
|
|
1.379 |
1 |
5 |
CH2CO |
Ketene |
1.166 |
2 |
3 |
H2COO |
Dioxymethyl radical |
2.223 |
2 |
5 |
|
|
1.268 |
1 |
2 |
H2COO+ |
dioxymethyl cation |
2.297 |
2 |
5 |
|
|
1.261 |
1 |
2 |
CHONH2 |
formamide |
1.210 |
1 |
2 |
CNOH3 |
1,2-oxaziridine |
1.384 |
1 |
3 |
HOCHNH |
hydroxymethylimine |
1.330 |
1 |
2 |
BH3CO |
Borane carbonyl |
1.140 |
2 |
3 |
CH2COH+ |
ketene, protonated |
1.221 |
2 |
3 |
NaOCH3 |
Sodium methoxide |
1.355 |
2 |
3 |
CH2FOH |
fluoromethanol |
1.365 |
1 |
3 |
H2OH2CO |
water formaldehyde dimer |
1.209 |
3 |
5 |
CH3CHO |
Acetaldehyde |
1.204 |
1 |
3 |
CH3CHO+ |
acetaldehyde cation |
1.190 |
1 |
3 |
C2H4O |
Ethylene oxide |
1.410 |
1 |
2 |
|
|
1.410 |
1 |
3 |
C2H4O+ |
ethylene oxide cation |
1.410 |
1 |
2 |
|
|
1.410 |
1 |
3 |
CH2(OH)2 |
methanediol |
1.388 |
1 |
2 |
|
|
1.388 |
1 |
3 |
H2CONH2+ |
protonated formamide |
1.277 |
1 |
2 |
NH2CHOH+ |
Formamide, O-protonated |
1.277 |
1 |
2 |
CH3CHOH |
1-hydroxy-ethyl radical |
1.357 |
1 |
3 |
CH3CHOH+ |
acetaldehyde, protonated |
1.263 |
1 |
3 |
NH2CH2OH |
aminomethanol |
1.407 |
2 |
3 |
CH2CH2OH |
2-hydroxy ethyl radical |
1.407 |
1 |
2 |
H2OCH3OH |
water methanol dimer |
1.410 |
3 |
6 |
CH3CH2OH |
Ethanol |
1.401 |
2 |
3 |
CH3OCH3 |
Dimethyl ether |
1.386 |
1 |
2 |
|
|
1.386 |
1 |
3 |
C3O |
Tricarbon monoxide |
1.156 |
3 |
4 |
CF2O |
Carbonic difluoride |
1.177 |
1 |
2 |
CF2O+ |
Carbonic difluoride cation |
1.248 |
1 |
2 |
CCl2O |
Phosgene |
1.179 |
1 |
2 |
COFCl |
Carbonic chloride fluoride |
1.178 |
1 |
2 |
HCO3- |
bicarbonate anion |
1.431 |
1 |
2 |
|
|
1.233 |
1 |
4 |
|
|
1.251 |
1 |
5 |
C2H2O2 |
Ethanedial |
1.203 |
1 |
5 |
|
|
1.203 |
2 |
6 |
C3H2O |
Propadienal |
1.174 |
3 |
4 |
CH3COO- |
acetate anion |
1.250 |
2 |
6 |
|
|
1.249 |
2 |
7 |
HOCH2CN |
cyanomethanol |
1.392 |
1 |
3 |
NH2COOH |
Carbamic acid |
1.210 |
1 |
2 |
|
|
1.351 |
1 |
4 |
CH3NCO |
methylisocyante |
1.177 |
3 |
4 |
H3CO3+ |
carbonic acid, protonated |
1.276 |
1 |
2 |
|
|
1.276 |
1 |
3 |
|
|
1.276 |
1 |
4 |
CH3COCl |
Acetyl Chloride |
1.184 |
1 |
3 |
HCOOHH2O |
Formic acid water dimer |
1.227 |
4 |
5 |
|
|
1.299 |
2 |
4 |
H2OHCOOH |
Water formic acid dimer 1 |
1.198 |
6 |
7 |
|
|
1.348 |
3 |
6 |
H2OHCOOH |
Water formic acid dimer 2 |
1.322 |
5 |
6 |
|
|
1.211 |
3 |
5 |
NH2CONH2 |
Urea |
1.215 |
1 |
2 |
CH3COOH |
Acetic acid |
1.206 |
2 |
3 |
|
|
1.343 |
2 |
7 |
CH2CHCHO |
Acrolein |
1.208 |
1 |
4 |
C3H4O |
2-Propyn-1-ol |
1.402 |
1 |
4 |
CH3OCHO |
methyl formate |
1.417 |
1 |
2 |
|
|
1.201 |
3 |
4 |
|
|
1.329 |
2 |
3 |
CHOCH2OH |
hydroxy acetaldehyde |
1.370 |
1 |
3 |
|
|
1.212 |
2 |
4 |
NH3COOH+ |
protonated Carbamic acid |
1.179 |
1 |
2 |
|
|
1.301 |
1 |
4 |
NH2COOH2+ |
Carbamic acid, O-protonated |
1.291 |
1 |
2 |
|
|
1.285 |
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 |
1.187 |
1 |
2 |
CH3C(OH)=NH |
Ethaninidic acid |
1.339 |
1 |
4 |
H2NCOHNH2+ |
urea, protonated |
1.300 |
1 |
2 |
CH2FCH2OH |
2-fluoroethanol |
1.393 |
1 |
3 |
CH2ClCH2OH |
2-Chloroethanol |
1.397 |
1 |
4 |
CH3COCH3- |
acetone anion |
1.283 |
1 |
2 |
CH3COCH3 |
Acetone |
1.210 |
1 |
2 |
C3H6O |
Propylene oxide |
1.415 |
1 |
6 |
|
|
1.413 |
1 |
8 |
C3H6O |
2-Propen-1-ol |
1.402 |
1 |
4 |
C2H6O2 |
1,2-Ethanediol |
1.397 |
1 |
4 |
|
|
1.397 |
2 |
3 |
CH3CH2CHO |
Propanal |
1.206 |
3 |
4 |
C3H6O |
Oxetane |
1.426 |
1 |
3 |
|
|
1.426 |
1 |
4 |
C3H5OH |
Cyclopropanol |
1.380 |
1 |
4 |
C3H6O |
Acetone enol |
1.350 |
2 |
4 |
CH2ClCH2OH2+ |
2-chloroethanol, protonated |
1.511 |
1 |
4 |
HOCH2CH2NH2 |
monoethanolamine |
1.387 |
3 |
4 |
H2OCH3OCH3 |
water dimethylether dimer |
1.397 |
3 |
4 |
|
|
1.390 |
3 |
5 |
CH3CHOHCH3 |
Isopropyl alcohol |
1.406 |
1 |
4 |
C3H7OH |
1-Propanol |
1.402 |
3 |
4 |
CH3OC2H5 |
Ethane, methoxy- |
1.386 |
1 |
2 |
|
|
1.392 |
2 |
3 |
C3O2 |
Carbon suboxide |
1.166 |
2 |
4 |
|
|
1.166 |
3 |
5 |
BeCO3 |
Beryllium Carbonate |
1.186 |
1 |
2 |
|
|
1.388 |
1 |
4 |
|
|
1.388 |
1 |
5 |
MgCO3 |
Magnesium Carbonate |
1.202 |
1 |
2 |
|
|
1.367 |
1 |
4 |
|
|
1.367 |
1 |
5 |
CF3OH |
trifluoromethanol |
1.340 |
1 |
2 |
CHOCOOH |
oxo acetic acid |
1.209 |
1 |
3 |
|
|
1.202 |
2 |
4 |
|
|
1.321 |
2 |
5 |
C3H2O2 |
Propiolic acid |
1.338 |
1 |
4 |
|
|
1.208 |
1 |
5 |
CHOOCHO |
diformyl ether |
1.187 |
2 |
4 |
|
|
1.187 |
3 |
5 |
|
|
1.363 |
1 |
2 |
|
|
1.363 |
1 |
3 |
CHCl2CHO |
dichloroacetaldehyde |
1.195 |
2 |
6 |
C3H3NO |
Isoxazole |
1.332 |
3 |
5 |
C3H3NO |
Oxazole |
1.347 |
1 |
2 |
|
|
1.356 |
1 |
5 |
C3H4O2 |
β–Propiolactone |
1.188 |
2 |
3 |
|
|
1.367 |
1 |
2 |
|
|
1.448 |
1 |
7 |
C3H4O2 |
Methyl glyoxal |
1.204 |
1 |
4 |
|
|
1.211 |
2 |
5 |
C3H4O2 |
2-Propenoic acid |
1.343 |
1 |
4 |
|
|
1.210 |
3 |
4 |
HOCH2COOH |
Hydroxyacetic acid |
1.377 |
1 |
5 |
|
|
1.327 |
2 |
3 |
|
|
1.212 |
2 |
4 |
C4H4O |
Furan |
1.346 |
1 |
2 |
|
|
1.346 |
1 |
3 |
CH3COCCH |
3-butyn-2-one |
1.214 |
2 |
3 |
C2H4O3 |
1,2,3-trioxolane |
1.409 |
2 |
4 |
|
|
1.409 |
3 |
5 |
HOCHCCHOH |
allenediol |
1.351 |
2 |
4 |
|
|
1.351 |
3 |
5 |
H2NCH2COOH |
Glycine |
1.207 |
1 |
2 |
|
|
1.337 |
1 |
3 |
CH2CHCONH2 |
Acrylamide |
1.219 |
2 |
4 |
CH3OCH2CN |
Methoxyacetonitrile |
1.398 |
1 |
2 |
|
|
1.384 |
2 |
3 |
C3H5ClO |
Oxirane, (chloromethyl)- |
1.412 |
3 |
5 |
|
|
1.416 |
4 |
5 |
CH3CH2COOH |
Propanoic Acid |
1.342 |
1 |
4 |
|
|
1.207 |
1 |
5 |
CH3COOCH3 |
methyl acetate |
1.206 |
2 |
3 |
|
|
1.341 |
2 |
4 |
|
|
1.412 |
4 |
5 |
CH2CHOCHCH2 |
Vinyl ether |
1.348 |
1 |
2 |
|
|
1.352 |
1 |
3 |
HCOOC2H5 |
Ethyl formate |
1.427 |
2 |
3 |
|
|
1.202 |
4 |
5 |
|
|
1.328 |
3 |
4 |
C3H7NO |
dimethylformamide |
1.214 |
1 |
2 |
C3H7NO |
Propanamide |
1.217 |
4 |
5 |
C3H8O2 |
Propylene glycol |
1.395 |
1 |
8 |
|
|
1.410 |
3 |
5 |
CHOCH(CH3)CH3 |
Propanal, 2-methyl- |
1.202 |
11 |
13 |
CH3COCH2CH3 |
2-Butanone |
1.211 |
2 |
5 |
C2H3OC2H5 |
Ethene, ethoxy- |
1.340 |
4 |
6 |
|
|
1.406 |
6 |
7 |
CH2C(CH3)OCH3 |
1-Propene, 2-methoxy- |
1.395 |
1 |
5 |
|
|
1.354 |
5 |
10 |
CHOCH2CH2CH3 |
Butanal |
1.206 |
11 |
13 |
C4H10O |
Ethoxy ethane |
1.392 |
1 |
2 |
|
|
1.392 |
1 |
3 |
C4H10O |
1-Butanol |
1.399 |
1 |
5 |
C4H10O |
Ethanol, 1,1-dimethyl- |
1.413 |
1 |
15 |
C4H10O |
1-Propanol, 2-methyl- |
1.401 |
2 |
5 |
C4H10O |
Methyl propyl ether |
1.386 |
1 |
2 |
|
|
1.390 |
2 |
3 |
Na2CO3 |
Sodium Carbonate |
1.350 |
1 |
2 |
|
|
1.271 |
1 |
3 |
|
|
1.271 |
1 |
4 |
CF3OF |
Trifluoromethylhypofluorite |
1.379 |
1 |
2 |
|
|
1.379 |
1 |
2 |
ClCOClCO |
Oxalyl chloride |
1.184 |
1 |
3 |
|
|
1.184 |
2 |
4 |
CF3CHO |
trifluoroacetaldehyde |
1.196 |
2 |
3 |
C2H2O4 |
Oxalic Acid |
1.308 |
1 |
3 |
|
|
1.209 |
1 |
5 |
|
|
1.308 |
2 |
4 |
|
|
1.209 |
2 |
6 |
C3H2O3 |
vinylene carbonate |
1.188 |
1 |
2 |
|
|
1.364 |
1 |
3 |
|
|
1.364 |
1 |
4 |
|
|
1.362 |
3 |
5 |
|
|
1.362 |
4 |
6 |
CF3COOH |
trifluoroacetic acid |
1.327 |
2 |
3 |
|
|
1.198 |
2 |
4 |
C4H3ClO |
Furan, 2-chloro |
1.341 |
1 |
5 |
|
|
1.352 |
4 |
5 |
C2H4CO3 |
Ethylene carbonate |
1.184 |
1 |
2 |
|
|
1.380 |
1 |
3 |
|
|
1.380 |
1 |
4 |
|
|
1.380 |
3 |
5 |
|
|
1.380 |
4 |
6 |
C2H4O4 |
Formic acid dimer |
1.210 |
1 |
3 |
|
|
1.307 |
1 |
5 |
|
|
1.210 |
2 |
4 |
|
|
1.307 |
2 |
6 |
C2H5NO3 |
Nitric acid, ethyl ester |
1.419 |
2 |
5 |
C4H6O2 |
2-Propenoic acid, methyl ester |
1.411 |
4 |
5 |
|
|
1.341 |
5 |
7 |
|
|
1.210 |
6 |
7 |
C4H6O2 |
γ–Butyrolactone |
1.356 |
1 |
5 |
|
|
1.196 |
1 |
6 |
|
|
1.418 |
4 |
5 |
C4H6O2 |
Crotonic Acid |
1.347 |
1 |
5 |
|
|
1.211 |
1 |
6 |
C3H6O3 |
1,3,5-Trioxane |
1.392 |
1 |
4 |
|
|
1.392 |
1 |
5 |
|
|
1.392 |
2 |
4 |
|
|
1.392 |
2 |
6 |
|
|
1.392 |
3 |
5 |
|
|
1.392 |
3 |
6 |
C5H6O |
2-methylfuran |
1.352 |
1 |
2 |
|
|
1.348 |
1 |
3 |
C5H6O |
Pentadienal |
1.212 |
1 |
2 |
C5H6O |
3-Methylfuran |
1.347 |
1 |
2 |
|
|
1.345 |
1 |
3 |
HCONH2CN2H4 |
formamide aminomethanimine dimer |
1.234 |
4 |
5 |
NH2COOC2H5 |
Urethane |
1.408 |
5 |
8 |
|
|
1.205 |
12 |
13 |
|
|
1.350 |
8 |
12 |
CH3CH(NH2)COOH |
Alanine |
1.320 |
4 |
5 |
|
|
1.205 |
4 |
6 |
C4H7NO |
Methacrylamide |
1.105 |
4 |
5 |
NH2CH2CH2COOH |
β–alanine |
1.324 |
4 |
5 |
|
|
1.206 |
4 |
6 |
CH3NHCH2COOH |
Sarcosine |
1.324 |
4 |
5 |
|
|
1.203 |
4 |
6 |
C3H7ONO |
Propyl nitrite |
1.427 |
3 |
4 |
C4H7NO |
Ethoxyacetonitrile |
1.400 |
2 |
3 |
|
|
1.385 |
3 |
4 |
C3H8O3 |
1,2,3-Propanetriol |
1.414 |
3 |
12 |
|
|
1.394 |
5 |
14 |
|
|
1.401 |
8 |
10 |
NH(CH3)CONH(CH3) |
Urea, N,N'-dimethyl- |
1.223 |
1 |
2 |
C5H8O |
2H-Pyran, 3,4-dihydro- |
1.345 |
2 |
14 |
|
|
1.411 |
13 |
14 |
C5H8O |
Cyclopentanone |
1.204 |
1 |
2 |
C4H8O2 |
1,4-Dioxane |
1.401 |
1 |
6 |
|
|
1.401 |
2 |
6 |
|
|
1.401 |
3 |
5 |
|
|
1.401 |
4 |
5 |
C4H8O2 |
Ethyl acetate |
1.340 |
2 |
3 |
|
|
1.207 |
2 |
4 |
|
|
1.421 |
3 |
5 |
C5H8O |
Methyl cyclopropyl ketone |
1.216 |
1 |
2 |
C4H8O2 |
Butanoic acid |
1.344 |
1 |
5 |
|
|
1.206 |
1 |
6 |
C5H10O |
2-methylbutyraldehyde |
1.204 |
1 |
6 |
C5H10O |
3-Pentanone |
1.213 |
1 |
2 |
C5H10O |
Cyclopentanol |
1.397 |
14 |
16 |
C5H10O |
2-Pentanone |
1.212 |
4 |
6 |
C4H10O2 |
1,3-Butanediol |
1.408 |
1 |
9 |
|
|
1.400 |
3 |
14 |
C5H10O |
Pentanal |
1.206 |
1 |
6 |
C4H10O2 |
1,4-Butanediol |
1.399 |
1 |
3 |
|
|
1.399 |
2 |
4 |
C4H10O2 |
Ethane, 1,2-dimethoxy- |
1.387 |
1 |
4 |
|
|
1.387 |
1 |
5 |
|
|
1.387 |
2 |
3 |
|
|
1.387 |
2 |
6 |
C5H10O |
2H-Pyran, tetrahydro- |
1.398 |
1 |
7 |
|
|
1.398 |
1 |
8 |
C5H12O |
1-Pentanol |
1.399 |
1 |
3 |
C5H12O |
1-Butanol, 3-methyl- |
1.401 |
14 |
16 |
C5H12O |
1-Butanol, 2-methyl- |
1.400 |
5 |
7 |
CF3COF |
trifluoroacetyl fluoride |
1.181 |
2 |
3 |
CF3COO- |
trifluoro acetate anion |
1.240 |
2 |
6 |
|
|
1.243 |
2 |
7 |
C4H2O3 |
Maleic Anhydride |
1.194 |
2 |
4 |
|
|
1.194 |
3 |
5 |
|
|
1.378 |
1 |
2 |
|
|
1.378 |
1 |
3 |
C5H4O2 |
furfural |
1.213 |
6 |
7 |
|
|
1.335 |
1 |
2 |
|
|
1.356 |
1 |
4 |
C5H5NO |
3-Pyridinol |
1.341 |
3 |
7 |
C5H5NO |
2-Pyridinol |
1.334 |
2 |
7 |
C6H5OH |
phenol |
1.346 |
1 |
7 |
C6H6O |
2,5-Cyclohexadienone |
1.223 |
1 |
7 |
HO2CCHNH2CH2OH |
Serine |
1.336 |
1 |
2 |
|
|
1.209 |
1 |
3 |
|
|
1.391 |
5 |
6 |
C5H8O2 |
Acetylacetone |
1.210 |
2 |
6 |
|
|
1.210 |
3 |
7 |
C6H10O |
cyclohexanone |
1.210 |
1 |
7 |
C6H12O |
Oxepane |
1.396 |
1 |
2 |
|
|
1.401 |
1 |
7 |
C3H7OC3H7 |
di-n-propyl ether |
1.392 |
1 |
2 |
|
|
1.392 |
1 |
3 |
C6H4O2 |
parabenzoquinone |
1.221 |
1 |
7 |
|
|
1.221 |
2 |
8 |
C6H5CHO |
benzaldehyde |
1.210 |
7 |
8 |
C6H5OCH3 |
Anisole |
1.345 |
1 |
7 |
|
|
1.394 |
7 |
8 |
C5H9NO2 |
Proline |
1.204 |
6 |
7 |
|
|
1.340 |
6 |
8 |
C6H12O2 |
Hexanoic acid |
1.342 |
6 |
7 |
|
|
1.207 |
6 |
8 |
C3H3N3O3 |
cyanuric acid |
1.206 |
1 |
7 |
|
|
1.206 |
2 |
8 |
|
|
1.206 |
3 |
9 |
C6H5COOH |
benzoic acid |
1.210 |
7 |
8 |
|
|
1.342 |
7 |
9 |
CH3COC6H5 |
acetophenone |
1.216 |
2 |
4 |
C6H12O6 |
Inositol |
1.389 |
1 |
7 |
|
|
1.389 |
2 |
8 |
|
|
1.389 |
3 |
9 |
|
|
1.389 |
4 |
10 |
|
|
1.389 |
5 |
11 |
|
|
1.389 |
6 |
12 |