Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
CO- |
carbon monoxide anion |
1.183 |
1 |
2 |
CO |
Carbon monoxide |
1.124 |
1 |
2 |
CO+ |
carbon monoxide cation |
1.108 |
1 |
2 |
HCO- |
formyl anion |
1.228 |
1 |
3 |
HCO |
Formyl radical |
1.171 |
1 |
3 |
HCO+ |
Formyl cation |
1.101 |
1 |
3 |
H2CO- |
formaldehyde anion |
1.278 |
1 |
2 |
H2CO |
Formaldehyde |
1.198 |
1 |
2 |
H2CO+ |
formaldehyde cation |
1.186 |
1 |
2 |
CH3O- |
methoxy anion |
1.332 |
1 |
2 |
CH2OH |
Hydroxymethyl radical |
1.363 |
1 |
2 |
CH2OH+ |
hydroxymethyl cation |
1.244 |
1 |
2 |
CH3OH+ |
Methyl alcohol cation |
1.357 |
1 |
2 |
CO2 |
Carbon dioxide |
1.159 |
1 |
2 |
|
|
1.159 |
1 |
3 |
NCO |
isocyanato radical |
1.174 |
2 |
3 |
OCS |
Carbonyl sulfide |
1.155 |
1 |
2 |
OCSe |
Carbonyl selenide |
1.152 |
1 |
2 |
HNCO |
Isocyanic acid |
1.163 |
3 |
4 |
HOCO |
Hydrocarboxyl radical |
1.339 |
1 |
2 |
|
|
1.175 |
1 |
3 |
HCCO |
ketenyl radical |
1.170 |
1 |
3 |
HCOOH |
Formic acid |
1.343 |
1 |
2 |
|
|
1.196 |
1 |
3 |
C2H2O |
Oxirene |
1.495 |
1 |
2 |
|
|
1.495 |
1 |
3 |
CH2CO |
Ketene |
1.159 |
2 |
3 |
H2COO |
Dioxymethyl radical |
2.243 |
2 |
5 |
|
|
1.252 |
1 |
2 |
H2COO+ |
dioxymethyl cation |
2.266 |
2 |
5 |
|
|
1.252 |
1 |
2 |
CHONH2 |
formamide |
1.209 |
1 |
2 |
CH3CO |
Acetyl radical |
1.177 |
2 |
3 |
HOCHNH |
hydroxymethylimine |
1.352 |
1 |
2 |
BH3CO |
Borane carbonyl |
1.128 |
2 |
3 |
CH2COH+ |
ketene, protonated |
1.222 |
2 |
3 |
CH2FOH |
fluoromethanol |
1.376 |
1 |
3 |
CH3CHO |
Acetaldehyde |
1.203 |
1 |
3 |
CH3CHO+ |
acetaldehyde cation |
1.194 |
1 |
3 |
C2H4O |
Ethylene oxide |
1.427 |
1 |
2 |
|
|
1.427 |
1 |
3 |
C2H4O+ |
ethylene oxide cation |
1.463 |
1 |
2 |
|
|
1.463 |
1 |
3 |
NH2CHOH+ |
Formamide, O-protonated |
1.283 |
1 |
2 |
NH2CH2OH |
aminomethanol |
1.431 |
2 |
3 |
CH3CH2OH |
Ethanol |
1.427 |
2 |
3 |
CH3OCH3 |
Dimethyl ether |
1.409 |
1 |
2 |
|
|
1.409 |
1 |
3 |
CF2O |
Carbonic difluoride |
1.170 |
1 |
2 |
CF2O+ |
Carbonic difluoride cation |
1.264 |
1 |
2 |
CCl2O |
Phosgene |
1.173 |
1 |
2 |
C2H2O2 |
Ethanedial |
1.200 |
1 |
5 |
|
|
1.200 |
2 |
6 |
C3H2O |
Propadienal |
1.166 |
3 |
4 |
HOCH2CN |
cyanomethanol |
1.412 |
1 |
3 |
CH3NCO |
methylisocyante |
1.172 |
3 |
4 |
CH3ONO |
Methyl nitrite |
1.437 |
1 |
2 |
CH3COF |
Acetyl fluoride |
1.180 |
1 |
3 |
CH3COCl |
Acetyl Chloride |
1.179 |
1 |
3 |
NH2CONH2 |
Urea |
1.214 |
1 |
2 |
CH3COOH |
Acetic acid |
1.202 |
2 |
3 |
|
|
1.355 |
2 |
7 |
CH2CHCHO |
Acrolein |
1.208 |
1 |
4 |
CH3OCHO |
methyl formate |
1.439 |
1 |
2 |
|
|
1.199 |
3 |
4 |
|
|
1.336 |
2 |
3 |
C3H4O |
Cyclopropanone |
1.194 |
1 |
2 |
CH3CONH2 |
Acetamide |
1.215 |
2 |
4 |
CH3C(OH)=NH |
Ethaninidic acid |
1.354 |
1 |
4 |
CH2FCH2OH |
2-fluoroethanol |
1.416 |
1 |
3 |
CH3COCH3 |
Acetone |
1.209 |
1 |
2 |
C3H6O |
Propylene oxide |
1.432 |
1 |
6 |
|
|
1.430 |
1 |
8 |
C2H6O2 |
1,2-Ethanediol |
1.423 |
1 |
4 |
|
|
1.423 |
2 |
3 |
CH3CH2CHO |
Propanal |
1.203 |
3 |
4 |
C3H6O |
Acetone enol |
1.368 |
2 |
4 |
CH3CHOHCH3 |
Isopropyl alcohol |
1.433 |
1 |
4 |
C3H7OH |
1-Propanol |
1.428 |
3 |
4 |
C3O2 |
Carbon suboxide |
1.159 |
2 |
4 |
|
|
1.159 |
3 |
5 |
CHOOCHO |
diformyl ether |
1.184 |
2 |
4 |
|
|
1.184 |
3 |
5 |
|
|
1.374 |
1 |
2 |
|
|
1.374 |
1 |
3 |
CHCl2CHO |
dichloroacetaldehyde |
1.192 |
2 |
6 |
C3H3NO |
Isoxazole |
1.339 |
3 |
5 |
CH3NO3 |
Methyl nitrate |
1.436 |
4 |
5 |
C3H4O2 |
β–Propiolactone |
1.185 |
2 |
3 |
|
|
1.372 |
1 |
2 |
|
|
1.468 |
1 |
7 |
C3H4O2 |
2-Propenoic acid |
1.354 |
1 |
4 |
|
|
1.207 |
3 |
4 |
CH3COCCH |
3-butyn-2-one |
1.210 |
2 |
3 |
H2NCH2COOH |
Glycine |
1.202 |
1 |
2 |
|
|
1.352 |
1 |
3 |
CH2CHCONH2 |
Acrylamide |
1.217 |
2 |
4 |
C3H5ClO |
Oxirane, (chloromethyl)- |
1.428 |
3 |
5 |
|
|
1.433 |
4 |
5 |
CH3COOCH3 |
methyl acetate |
1.204 |
2 |
3 |
|
|
1.349 |
2 |
4 |
|
|
1.436 |
4 |
5 |
CH2CHOCHCH2 |
Vinyl ether |
1.364 |
1 |
2 |
|
|
1.364 |
1 |
3 |
HCOOC2H5 |
Ethyl formate |
1.450 |
2 |
3 |
|
|
1.199 |
4 |
5 |
|
|
1.335 |
3 |
4 |
C2H6N2O |
Urea, methyl- |
1.219 |
7 |
11 |
C3H6O2 |
1,3-Dioxolane |
2.423 |
1 |
4 |
|
|
2.849 |
1 |
5 |
|
|
3.052 |
2 |
4 |
|
|
2.199 |
3 |
5 |
C4H6O |
Cyclobutanone |
1.195 |
1 |
2 |
C4H6O |
Furan, 2,3-dihydro- |
1.364 |
4 |
5 |
|
|
1.453 |
5 |
11 |
CHOCHCHCH3 |
2-Butenal |
1.210 |
4 |
5 |
C3H7NO |
Propanamide |
1.215 |
4 |
5 |
C3H8O2 |
Propylene glycol |
1.422 |
1 |
8 |
|
|
1.429 |
3 |
5 |
CHOCH(CH3)CH3 |
Propanal, 2-methyl- |
1.203 |
11 |
13 |
CH3COCH2CH3 |
2-Butanone |
1.209 |
2 |
5 |
C3H8O2 |
Methane, dimethoxy- |
1.401 |
1 |
4 |
|
|
1.401 |
1 |
5 |
|
|
1.420 |
4 |
6 |
|
|
1.420 |
5 |
7 |
C2H3OC2H5 |
Ethene, ethoxy- |
1.355 |
4 |
6 |
|
|
1.429 |
6 |
7 |
CH2C(CH3)OCH3 |
1-Propene, 2-methoxy- |
1.419 |
1 |
5 |
|
|
1.372 |
5 |
10 |
CHOCH2CH2CH3 |
Butanal |
1.203 |
11 |
13 |
C4H8O |
Cyclobutanol |
1.408 |
1 |
5 |
C3H8O2 |
Hydroperoxide, 1-methylethyl |
1.435 |
3 |
12 |
C4H10O |
Ethoxy ethane |
1.415 |
1 |
2 |
|
|
1.415 |
1 |
3 |
C4H10O |
Ethanol, 1,1-dimethyl- |
1.440 |
1 |
15 |
C4H10O |
Methyl propyl ether |
1.408 |
1 |
2 |
|
|
1.414 |
2 |
3 |
C4H10O |
Propane, 2-methoxy- |
1.412 |
1 |
5 |
|
|
1.431 |
5 |
14 |
C4H10O |
2-Butanol, (.+/-.)- |
1.432 |
1 |
6 |
C3H2O3 |
vinylene carbonate |
1.185 |
1 |
2 |
|
|
1.369 |
1 |
3 |
|
|
1.369 |
1 |
4 |
|
|
1.380 |
3 |
5 |
|
|
1.380 |
4 |
6 |
C2H3NO3 |
Oxamic acid |
1.205 |
1 |
4 |
|
|
1.330 |
1 |
5 |
|
|
1.208 |
2 |
3 |
C2H4N2O2 |
Oxalamide |
1.217 |
1 |
3 |
|
|
1.217 |
2 |
4 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
1.181 |
5 |
6 |
|
|
1.394 |
4 |
5 |
|
|
1.411 |
4 |
10 |
C4H5NO |
Isoxazole, 5-methyl- |
1.346 |
5 |
6 |
C4H5NO |
3-Methylisoxazole |
1.339 |
5 |
6 |
C3H5ClO2 |
Carbonochloridic acid, ethyl ester |
1.454 |
1 |
4 |
|
|
1.319 |
1 |
11 |
|
|
1.182 |
9 |
11 |
C4H6O2 |
2-Propenoic acid, methyl ester |
1.434 |
4 |
5 |
|
|
1.349 |
5 |
7 |
|
|
1.206 |
6 |
7 |
C4H6O2 |
γ–Butyrolactone |
1.360 |
1 |
5 |
|
|
1.195 |
1 |
6 |
|
|
1.441 |
4 |
5 |
C3H6O3 |
1,3,5-Trioxane |
1.408 |
1 |
4 |
|
|
1.408 |
1 |
5 |
|
|
1.408 |
2 |
4 |
|
|
1.408 |
2 |
6 |
|
|
1.408 |
3 |
5 |
|
|
1.408 |
3 |
6 |
C5H6O |
Pentadienal |
1.210 |
1 |
2 |
C2H6O3S |
Sulfurous acid, dimethyl ester |
1.435 |
3 |
5 |
|
|
1.447 |
4 |
6 |
C4H6OS |
Dihydro-3-(2H)-thiophenone |
1.202 |
1 |
11 |
C4H6OS |
Dihydro-2-(3H)-thiophenone |
1.198 |
10 |
11 |
NH2COOC2H5 |
Urethane |
1.204 |
12 |
13 |
|
|
1.434 |
5 |
8 |
|
|
1.354 |
8 |
12 |
C4H7NO |
Methacrylamide |
1.092 |
4 |
5 |
CH3CH(CH3)ONO |
Isopropyl nitrite |
1.452 |
2 |
11 |
C4H7NO |
2-Pyrrolidinone |
1.212 |
2 |
6 |
C4H7NO |
Oxazole, 4,5-dihydro-2-methyl- |
1.447 |
2 |
5 |
|
|
1.366 |
5 |
6 |
C3H8O3 |
1,2,3-Propanetriol |
1.432 |
3 |
12 |
|
|
1.420 |
5 |
14 |
|
|
1.427 |
8 |
10 |
C4H8O2 |
1,4-Dioxane |
1.422 |
1 |
6 |
|
|
1.422 |
2 |
6 |
|
|
1.422 |
3 |
5 |
|
|
1.422 |
4 |
5 |
C4H8O2 |
Ethyl acetate |
1.348 |
2 |
3 |
|
|
1.204 |
2 |
4 |
|
|
1.445 |
3 |
5 |
C4H8O2 |
1,3-Dioxolane, 2-methyl- |
1.421 |
5 |
7 |
|
|
1.411 |
5 |
8 |
|
|
1.428 |
7 |
12 |
|
|
1.420 |
8 |
9 |
N(CH3)2CONH2 |
Urea, N,N-dimethyl- |
1.221 |
2 |
3 |
NH2CONHC2H5 |
Urea, ethyl- |
1.219 |
13 |
14 |
C4H8O2 |
Ethene, 1,1-dimethoxy- |
1.346 |
2 |
5 |
|
|
1.346 |
2 |
6 |
|
|
1.418 |
5 |
7 |
|
|
1.418 |
6 |
8 |
C5H8O |
Furan, 2,3-dihydro-5-methyl- |
1.449 |
1 |
4 |
|
|
1.372 |
4 |
14 |
C4H8OS |
s-Ethyl thioacetate |
1.204 |
1 |
2 |
C4H9NO |
Butanamide |
1.216 |
14 |
15 |
C4H9NO |
Propanamide, 2-methyl- |
1.216 |
13 |
14 |
C4H9ClO |
1-Chloro-2-ethoxyethane |
1.411 |
3 |
6 |
|
|
1.419 |
5 |
6 |
C5H10O |
3-Pentanone |
1.209 |
1 |
2 |
C5H10O |
Cyclopentanol |
1.424 |
14 |
16 |
C4H10O2 |
1,3-Butanediol |
1.434 |
1 |
9 |
|
|
1.429 |
3 |
14 |
C4H10O2 |
1,4-Butanediol |
1.426 |
1 |
3 |
|
|
1.426 |
2 |
4 |
C4H10O2 |
Ethane, 1,2-dimethoxy- |
1.410 |
1 |
4 |
|
|
1.412 |
1 |
5 |
|
|
1.410 |
2 |
3 |
|
|
1.412 |
2 |
6 |
C5H10O |
2H-Pyran, tetrahydro- |
1.421 |
1 |
7 |
|
|
1.421 |
1 |
8 |
C4H10O2 |
1,1-Dimethoxyethane |
1.411 |
1 |
3 |
|
|
1.405 |
1 |
5 |
|
|
1.411 |
2 |
4 |
|
|
1.405 |
2 |
5 |
C5H10O |
2-Butanone, 3-methyl- |
1.210 |
1 |
2 |
C5H10O |
Oxetane, 3,3-dimethyl- |
1.444 |
10 |
16 |
|
|
1.444 |
11 |
16 |
C5H12O |
1-Pentanol |
1.426 |
1 |
3 |
C5H12O |
1-Butanol, 3-methyl- |
1.429 |
14 |
16 |
C5H12O |
1-Butanol, 2-methyl- |
1.428 |
5 |
7 |
C5H12O |
2-Butanol, 3-methyl- |
1.433 |
9 |
11 |
C5H12O |
Butane, 1-methoxy- |
1.409 |
3 |
4 |
|
|
1.415 |
4 |
5 |
C5H12O |
Propane, 1-ethoxy- |
1.415 |
5 |
8 |
|
|
1.414 |
8 |
9 |
C5H12O |
Propane, 2-methoxy-2-methyl- |
1.441 |
1 |
2 |
|
|
1.411 |
1 |
4 |
C5H12O |
2-Pentanol |
1.433 |
5 |
7 |
C5H4O2 |
furfural |
1.211 |
6 |
7 |
|
|
1.347 |
1 |
2 |
|
|
1.371 |
1 |
4 |
C6H5OH |
phenol |
1.366 |
1 |
7 |
C6H12O |
Oxepane |
1.418 |
1 |
2 |
|
|
1.420 |
1 |
7 |
C6H5CHO |
benzaldehyde |
1.208 |
7 |
8 |