Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
CO- |
carbon monoxide anion |
1.202 |
1 |
2 |
CO |
Carbon monoxide |
1.140 |
1 |
2 |
CO+ |
carbon monoxide cation |
1.126 |
1 |
2 |
HCO- |
formyl anion |
1.236 |
1 |
3 |
HCO |
Formyl radical |
1.183 |
1 |
3 |
HCO+ |
Formyl cation |
1.117 |
1 |
3 |
COH+ |
Carbon Monoxide, protonated |
1.166 |
1 |
2 |
H2CO- |
formaldehyde anion |
1.275 |
1 |
2 |
H2CO |
Formaldehyde |
1.208 |
1 |
2 |
H2CO+ |
formaldehyde cation |
1.184 |
1 |
2 |
HOCH |
hydroxycarbene |
1.307 |
1 |
2 |
CH3O- |
methoxy anion |
1.322 |
1 |
2 |
CH3O+ |
Methoxy cation |
1.277 |
1 |
2 |
CH2OH |
Hydroxymethyl radical |
1.353 |
1 |
2 |
CH2OH+ |
hydroxymethyl cation |
1.248 |
1 |
2 |
CH3OH- |
Methyl alcohol anion |
1.402 |
1 |
2 |
CH3OH |
Methyl alcohol |
1.405 |
1 |
2 |
CH3OH+ |
Methyl alcohol cation |
1.335 |
1 |
2 |
CH3OH2+ |
Methanol, protonated |
1.480 |
1 |
2 |
CO2+ |
Carbon dioxide cation |
1.182 |
1 |
2 |
|
|
1.182 |
1 |
3 |
CCO |
Dicarbon monoxide |
1.176 |
2 |
3 |
NCO- |
cyanate |
1.231 |
2 |
3 |
NCO |
isocyanato radical |
1.190 |
2 |
3 |
OCS |
Carbonyl sulfide |
1.171 |
1 |
2 |
OCS+ |
Carbonyl sulfide cation |
1.150 |
1 |
2 |
OCSe |
Carbonyl selenide |
1.170 |
1 |
2 |
FCO |
Carbonyl fluoride |
1.179 |
2 |
3 |
FCO+ |
Carbonyl fluoride cation |
1.131 |
2 |
3 |
ClCO |
carbonyl monochloride |
1.173 |
2 |
3 |
HOCN |
cyanic acid |
1.290 |
2 |
3 |
HOCO+ |
Hydrocarboxyl cation |
1.217 |
1 |
2 |
|
|
1.138 |
1 |
3 |
HCOO |
formate neutral radical |
1.229 |
1 |
3 |
|
|
1.229 |
1 |
4 |
HCO2- |
formate anion |
1.255 |
1 |
3 |
|
|
1.255 |
1 |
4 |
HCCO |
ketenyl radical |
1.187 |
1 |
3 |
HFCO |
formyl fluoride |
1.187 |
1 |
2 |
HFCO+ |
formyl fluoride cation |
1.218 |
1 |
2 |
COHCl |
Formyl chloride |
1.190 |
1 |
2 |
COHBr |
Formyl bromide |
1.189 |
1 |
2 |
HCOOH |
Formic acid |
1.336 |
1 |
2 |
|
|
1.208 |
1 |
3 |
CH2CO |
Ketene |
1.173 |
2 |
3 |
HCCOH |
ethynol |
1.301 |
1 |
3 |
H2COO |
Dioxymethyl radical |
2.239 |
2 |
5 |
|
|
1.270 |
1 |
2 |
H2COO+ |
dioxymethyl cation |
2.308 |
2 |
5 |
|
|
1.265 |
1 |
2 |
CHONH2 |
formamide |
1.220 |
1 |
2 |
CH3OO- |
methylperoxy anion |
1.369 |
1 |
2 |
CH3OO |
methylperoxy radical |
1.427 |
1 |
2 |
CH3OO+ |
methylperoxy cation |
1.425 |
1 |
2 |
CH3CO |
Acetyl radical |
1.191 |
2 |
3 |
CH3CO+ |
acetyl cation |
1.131 |
2 |
3 |
CH2CHO |
Vinyloxy radical |
1.242 |
1 |
4 |
CNOH3 |
1,2-oxaziridine |
1.394 |
1 |
3 |
HOCHNH |
hydroxymethylimine |
1.335 |
1 |
2 |
BH3CO |
Borane carbonyl |
1.149 |
2 |
3 |
CH2COH+ |
ketene, protonated |
1.226 |
2 |
3 |
NaOCH3 |
Sodium methoxide |
1.362 |
2 |
3 |
CH3OCl |
methyl hypochlorite |
1.406 |
1 |
3 |
CH3CHO |
Acetaldehyde |
1.214 |
1 |
3 |
CH2(OH)2 |
methanediol |
1.395 |
1 |
2 |
|
|
1.395 |
1 |
3 |
CH2CHOH |
ethenol |
1.349 |
2 |
3 |
CH3OOH |
Methyl peroxide |
1.397 |
1 |
2 |
H2CONH2+ |
protonated formamide |
1.282 |
1 |
2 |
CH3CH2O |
Ethoxy radical |
1.326 |
2 |
3 |
CH3CHOH |
1-hydroxy-ethyl radical |
1.364 |
1 |
3 |
CH3CHOH+ |
acetaldehyde, protonated |
1.269 |
1 |
3 |
CH2CH2OH |
2-hydroxy ethyl radical |
1.415 |
1 |
2 |
CH3OCH2 |
methoxymethyl radical |
1.404 |
1 |
2 |
|
|
1.341 |
1 |
3 |
C3O |
Tricarbon monoxide |
1.163 |
3 |
4 |
CO3-- |
carbonate |
1.307 |
1 |
2 |
|
|
1.307 |
1 |
3 |
|
|
1.307 |
1 |
4 |
COBr2 |
Carbonic dibromide |
1.187 |
1 |
2 |
C2H2O2 |
Ethanedial |
1.212 |
1 |
5 |
|
|
1.212 |
2 |
6 |
H2CO3 |
Carbonic acid |
1.215 |
1 |
2 |
|
|
1.333 |
1 |
3 |
|
|
1.333 |
1 |
4 |
NH2COOH |
Carbamic acid |
1.220 |
1 |
2 |
|
|
1.354 |
1 |
4 |
CH3ONO |
Methyl nitrite |
1.419 |
1 |
2 |
H3CO3+ |
carbonic acid, protonated |
1.280 |
1 |
2 |
|
|
1.280 |
1 |
3 |
|
|
1.280 |
1 |
4 |
CH3COF |
Acetyl fluoride |
1.192 |
1 |
3 |
NH2CONH2 |
Urea |
1.226 |
1 |
2 |
C3H4O |
Cyclopropanone |
1.205 |
1 |
2 |
C3H4O |
Methylketene |
1.177 |
1 |
4 |
C3H4O |
allenol |
1.362 |
1 |
4 |
NH3COOH+ |
protonated Carbamic acid |
1.187 |
1 |
2 |
|
|
1.305 |
1 |
4 |
C2H4O2 |
1,3-dioxetane |
1.418 |
1 |
3 |
|
|
1.418 |
1 |
4 |
|
|
1.418 |
2 |
3 |
|
|
1.418 |
2 |
4 |
NH2COOH2+ |
Carbamic acid, O-protonated |
1.297 |
1 |
2 |
|
|
1.290 |
1 |
4 |
HCONHCH3 |
N-methylformamide |
1.225 |
1 |
2 |
CH3COCH2 |
Acetonyl radical |
1.244 |
1 |
2 |
C2H5OO |
ethylperoxy radical |
1.443 |
2 |
3 |
CH5N2O+ |
urea, N-protonated |
1.194 |
1 |
2 |
H2NCOHNH2+ |
urea, protonated |
1.306 |
1 |
2 |
CH2ClCH2OH |
2-Chloroethanol |
1.407 |
1 |
4 |
CH3COCH3- |
acetone anion |
1.271 |
1 |
2 |
C3H6O |
2-Propen-1-ol |
1.413 |
1 |
4 |
C3H6O |
Oxetane |
1.435 |
1 |
3 |
|
|
1.435 |
1 |
4 |
CH3OOCH3 |
dimethylperoxide |
1.394 |
1 |
3 |
|
|
1.394 |
2 |
4 |
C3H5OH |
Cyclopropanol |
1.391 |
1 |
4 |
C3H6O |
Acetone enol |
1.358 |
2 |
4 |
CH2ClCH2OH2+ |
2-chloroethanol, protonated |
1.514 |
1 |
4 |
HOCH2CH2NH2 |
monoethanolamine |
1.397 |
3 |
4 |
CH3OC2H5 |
Ethane, methoxy- |
1.395 |
1 |
2 |
|
|
1.401 |
2 |
3 |
C3O2 |
Carbon suboxide |
1.173 |
2 |
4 |
|
|
1.173 |
3 |
5 |
BeCO3 |
Beryllium Carbonate |
1.195 |
1 |
2 |
|
|
1.389 |
1 |
4 |
|
|
1.389 |
1 |
5 |
MgCO3 |
Magnesium Carbonate |
1.213 |
1 |
2 |
|
|
1.367 |
1 |
4 |
|
|
1.367 |
1 |
5 |
CaCO3 |
Calcium Carbonate |
1.222 |
1 |
2 |
|
|
1.356 |
1 |
4 |
|
|
1.356 |
1 |
5 |
CF3OH |
trifluoromethanol |
1.337 |
1 |
2 |
CHOCOOH |
oxo acetic acid |
1.215 |
1 |
3 |
|
|
1.210 |
2 |
4 |
|
|
1.325 |
2 |
5 |
C3H2O2 |
Propiolic acid |
1.342 |
1 |
4 |
|
|
1.217 |
1 |
5 |
C3H3NO |
Oxazole |
1.352 |
1 |
2 |
|
|
1.362 |
1 |
5 |
CH3NO3 |
Methyl nitrate |
1.415 |
4 |
5 |
C3H4O2 |
Methyl glyoxal |
1.212 |
1 |
4 |
|
|
1.220 |
2 |
5 |
HOCH2COOH |
Hydroxyacetic acid |
1.387 |
1 |
5 |
|
|
1.332 |
2 |
3 |
|
|
1.219 |
2 |
4 |
C3H4O2 |
propanedial |
1.215 |
2 |
4 |
|
|
1.209 |
3 |
5 |
CH3COCCH |
3-butyn-2-one |
1.224 |
2 |
3 |
C2H4O3 |
1,2,3-trioxolane |
1.414 |
2 |
4 |
|
|
1.414 |
3 |
5 |
C3H4O2 |
propenalol |
1.279 |
2 |
4 |
|
|
1.280 |
3 |
5 |
HOCHCCHOH |
allenediol |
1.357 |
2 |
4 |
|
|
1.357 |
3 |
5 |
CH3OCH2CN |
Methoxyacetonitrile |
1.406 |
1 |
2 |
|
|
1.392 |
2 |
3 |
CH3CH2COOH |
Propanoic Acid |
1.347 |
1 |
4 |
|
|
1.215 |
1 |
5 |
CH2CHOCHCH2 |
Vinyl ether |
1.356 |
1 |
2 |
|
|
1.359 |
1 |
3 |
C2H6N2O |
Urea, methyl- |
1.230 |
7 |
11 |
C3H6O2 |
1,3-Dioxolane |
1.406 |
1 |
4 |
|
|
1.394 |
1 |
5 |
|
|
1.420 |
2 |
4 |
|
|
1.411 |
3 |
5 |
C4H6O |
Cyclobutanone |
1.207 |
1 |
2 |
C4H6O |
Furan, 2,3-dihydro- |
1.357 |
4 |
5 |
|
|
1.438 |
5 |
11 |
C4H6O |
Furan, 2,5-dihydro- |
1.416 |
1 |
2 |
|
|
1.416 |
1 |
5 |
CHOCHCHCH3 |
2-Butenal |
1.221 |
4 |
5 |
C4H6O |
cis-2-butenal |
1.223 |
1 |
5 |
C3H8O2 |
1,3-Propanediol |
1.425 |
2 |
6 |
|
|
1.403 |
3 |
7 |
C4H8O |
Cyclobutanol |
1.394 |
1 |
5 |
C3H8O2 |
Hydroperoxide, 1-methylethyl |
1.419 |
3 |
12 |
C4H10O |
1-Butanol |
1.411 |
1 |
5 |
C4H10O |
Methyl propyl ether |
1.395 |
1 |
2 |
|
|
1.399 |
2 |
3 |
C4H10O |
Propane, 2-methoxy- |
1.398 |
1 |
5 |
|
|
1.418 |
5 |
14 |
C4H10O |
2-Butanol, (.+/-.)- |
1.417 |
1 |
6 |
C2O4-- |
oxalate anion |
1.269 |
1 |
3 |
|
|
1.269 |
1 |
4 |
|
|
1.269 |
2 |
5 |
|
|
1.269 |
2 |
6 |
Na2CO3 |
Sodium Carbonate |
1.353 |
1 |
2 |
|
|
1.277 |
1 |
3 |
|
|
1.277 |
1 |
4 |
ClCOClCO |
Oxalyl chloride |
1.193 |
1 |
3 |
|
|
1.193 |
2 |
4 |
C2H2O4 |
Oxalic Acid |
1.313 |
1 |
3 |
|
|
1.215 |
1 |
5 |
|
|
1.313 |
2 |
4 |
|
|
1.215 |
2 |
6 |
CF3COOH |
trifluoroacetic acid |
1.329 |
2 |
3 |
|
|
1.205 |
2 |
4 |
C2H3NO3 |
Oxamic acid |
1.212 |
1 |
4 |
|
|
1.318 |
1 |
5 |
|
|
1.234 |
2 |
3 |
C4H3ClO |
Furan, 2-chloro |
1.347 |
1 |
5 |
|
|
1.359 |
4 |
5 |
C2H4CO3 |
Ethylene carbonate |
1.191 |
1 |
2 |
|
|
1.387 |
1 |
3 |
|
|
1.387 |
1 |
4 |
|
|
1.387 |
3 |
5 |
|
|
1.387 |
4 |
6 |
C2H4N2O2 |
Oxalamide |
1.230 |
1 |
3 |
|
|
1.230 |
2 |
4 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
1.193 |
5 |
6 |
|
|
1.390 |
4 |
5 |
|
|
1.403 |
4 |
10 |
C2H4O4 |
Formic acid dimer |
1.247 |
1 |
3 |
|
|
1.281 |
1 |
5 |
|
|
1.247 |
2 |
4 |
|
|
1.281 |
2 |
6 |
C2H5NO3 |
Nitric acid, ethyl ester |
1.429 |
2 |
5 |
C4H5NO |
Isoxazole, 5-methyl- |
1.345 |
5 |
6 |
C4H5NO |
3-Methylisoxazole |
1.338 |
5 |
6 |
C3H5ClO2 |
Carbonochloridic acid, ethyl ester |
1.435 |
1 |
4 |
|
|
1.318 |
1 |
11 |
|
|
1.194 |
9 |
11 |
C4H6O2 |
Crotonic Acid |
1.352 |
1 |
5 |
|
|
1.220 |
1 |
6 |
C3H6O3 |
1,3,5-Trioxane |
1.398 |
1 |
4 |
|
|
1.398 |
1 |
5 |
|
|
1.398 |
2 |
4 |
|
|
1.398 |
2 |
6 |
|
|
1.398 |
3 |
5 |
|
|
1.398 |
3 |
6 |
C4H6O2 |
2,3-Butanedione |
1.220 |
1 |
5 |
|
|
1.220 |
2 |
6 |
C5H6O |
2-methylfuran |
1.359 |
1 |
2 |
|
|
1.355 |
1 |
3 |
C5H6O |
Pentadienal |
1.222 |
1 |
2 |
C5H6O |
3-Methylfuran |
1.355 |
1 |
2 |
|
|
1.351 |
1 |
3 |
C2H6O3S |
Sulfurous acid, dimethyl ester |
1.418 |
3 |
5 |
|
|
1.428 |
4 |
6 |
C4H6OS |
Dihydro-3-(2H)-thiophenone |
1.214 |
1 |
11 |
C4H6OS |
Dihydro-2-(3H)-thiophenone |
1.210 |
10 |
11 |
C4H6OS |
4,5-dihydrothiophene-3-ol |
1.355 |
3 |
6 |
C4H6OS |
2,5-dihydrothiophene-3-ol |
1.350 |
3 |
6 |
C4H6OS |
4,5-dihydrothiophene-2-ol |
1.343 |
2 |
6 |
C4H6OS |
2,3-dihydrothiophene-2-ol |
1.384 |
2 |
6 |
CH3CH(CH3)ONO |
Isopropyl nitrite |
1.437 |
2 |
11 |
C3H7ONO |
Propyl nitrite |
1.434 |
3 |
4 |
C4H7NO |
2-Pyrrolidinone |
1.223 |
2 |
6 |
C4H7NO |
Oxazole, 4,5-dihydro-2-methyl- |
1.434 |
2 |
5 |
|
|
1.361 |
5 |
6 |
C4H7NO |
Ethoxyacetonitrile |
1.409 |
2 |
3 |
|
|
1.393 |
3 |
4 |
NH(CH3)CONH(CH3) |
Urea, N,N'-dimethyl- |
1.232 |
1 |
2 |
C5H8O |
Cyclopentanone |
1.215 |
1 |
2 |
C4H8O2 |
Ethyl acetate |
1.345 |
2 |
3 |
|
|
1.216 |
2 |
4 |
|
|
1.429 |
3 |
5 |
C4H8O2 |
1,3-Dioxolane, 2-methyl- |
1.414 |
5 |
7 |
|
|
1.401 |
5 |
8 |
|
|
1.417 |
7 |
12 |
|
|
1.408 |
8 |
9 |
C4H8O2 |
1,3-Dioxane |
1.394 |
1 |
2 |
|
|
1.394 |
1 |
3 |
|
|
1.413 |
2 |
4 |
|
|
1.413 |
3 |
5 |
N(CH3)2CONH2 |
Urea, N,N-dimethyl- |
1.232 |
2 |
3 |
NH2CONHC2H5 |
Urea, ethyl- |
1.230 |
13 |
14 |
C5H8O |
Methyl cyclopropyl ketone |
1.226 |
1 |
2 |
C4H8O2 |
Ethene, 1,1-dimethoxy- |
1.339 |
2 |
5 |
|
|
1.339 |
2 |
6 |
|
|
1.402 |
5 |
7 |
|
|
1.402 |
6 |
8 |
C5H8O |
Furan, 2,3-dihydro-5-methyl- |
1.434 |
1 |
4 |
|
|
1.366 |
4 |
14 |
C4H8OS |
s-Ethyl thioacetate |
1.216 |
1 |
2 |
C4H8O2 |
Butanoic acid |
1.347 |
1 |
5 |
|
|
1.216 |
1 |
6 |
C4H9NO |
Butanamide |
1.227 |
14 |
15 |
C4H9NO |
Propanamide, 2-methyl- |
1.227 |
13 |
14 |
C4H9ClO |
1-Chloro-2-ethoxyethane |
1.396 |
3 |
6 |
|
|
1.405 |
5 |
6 |
C5H10O |
2-methylbutyraldehyde |
1.214 |
1 |
6 |
C4H10O2 |
1,1-Dimethoxyethane |
1.396 |
1 |
3 |
|
|
1.392 |
1 |
5 |
|
|
1.396 |
2 |
4 |
|
|
1.392 |
2 |
5 |
C5H10O |
2-Butanone, 3-methyl- |
1.221 |
1 |
2 |
C5H10O |
Oxetane, 3,3-dimethyl- |
1.433 |
10 |
16 |
|
|
1.433 |
11 |
16 |
C5H12O |
3-Pentanol |
1.416 |
1 |
6 |
C5H12O |
2-Butanol, 3-methyl- |
1.417 |
9 |
11 |
C5H12O |
Butane, 1-methoxy- |
1.395 |
3 |
4 |
|
|
1.399 |
4 |
5 |
C5H12O |
Propane, 1-ethoxy- |
1.401 |
5 |
8 |
|
|
1.399 |
8 |
9 |
C5H12O |
Propane, 2-methoxy-2-methyl- |
1.427 |
1 |
2 |
|
|
1.397 |
1 |
4 |
C5H12O |
2-Pentanol |
1.416 |
5 |
7 |
CF3COF |
trifluoroacetyl fluoride |
1.186 |
2 |
3 |
CF3COO- |
trifluoro acetate anion |
1.247 |
2 |
6 |
|
|
1.249 |
2 |
7 |
C5H4O2 |
4-Cyclopentene-1,3-dione |
1.218 |
2 |
6 |
|
|
1.218 |
3 |
7 |
C5H4O2 |
furfural |
1.223 |
6 |
7 |
|
|
1.341 |
1 |
2 |
|
|
1.363 |
1 |
4 |
C5H5NO |
4-Pyridinol |
1.346 |
4 |
7 |
C5H5NO |
3(2H)-Pyridinone |
1.228 |
3 |
7 |
C5H5NO |
3(6H)-Pyridinone |
1.230 |
3 |
7 |
C5H5NO |
3(4H)-Pyridinone |
1.226 |
3 |
7 |
C5H5NO |
2(5H)-Pyridinone |
1.222 |
2 |
7 |
C5H5NO |
2(3H)-Pyridinone |
1.218 |
2 |
7 |
C5H5NO |
4(3H)-Pryidinone |
1.227 |
4 |
7 |
C5H5NO |
4(1H)-Pryidinone |
1.239 |
4 |
7 |
C5H5NO |
2(1H)-Pyridinone |
1.232 |
2 |
7 |
C6H6O |
2,5-Cyclohexadienone |
1.234 |
1 |
7 |
C6H6O |
2,4-Cyclohexadienone |
1.231 |
1 |
7 |
HO2CCHNH2CH2OH |
Serine |
1.341 |
1 |
2 |
|
|
1.216 |
1 |
3 |
|
|
1.398 |
5 |
6 |
C6H12O |
Oxepane |
1.405 |
1 |
2 |
|
|
1.409 |
1 |
7 |
C3H7OC3H7 |
di-n-propyl ether |
1.401 |
1 |
2 |
|
|
1.401 |
1 |
3 |
C5H9NO2 |
Proline |
1.211 |
6 |
7 |
|
|
1.346 |
6 |
8 |
C6H12O2 |
Methyl pivalate |
1.345 |
3 |
6 |
|
|
1.216 |
3 |
7 |
|
|
1.419 |
6 |
8 |
C3H3N3O3 |
cyanuric acid |
1.215 |
1 |
7 |
|
|
1.215 |
2 |
8 |
|
|
1.215 |
3 |
9 |
CH3COC6H5 |
acetophenone |
1.226 |
2 |
4 |
C6H12O6 |
Inositol |
1.394 |
1 |
7 |
|
|
1.394 |
2 |
8 |
|
|
1.394 |
3 |
9 |
|
|
1.394 |
4 |
10 |
|
|
1.394 |
5 |
11 |
|
|
1.394 |
6 |
12 |