Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
HCO |
Formyl radical |
1.188 |
1 |
3 |
HCO+ |
Formyl cation |
1.120 |
1 |
3 |
COH |
Hydroxymethylidyne |
1.285 |
1 |
2 |
H2CO- |
formaldehyde anion |
1.304 |
1 |
2 |
H2CO |
Formaldehyde |
1.212 |
1 |
2 |
H2CO+ |
formaldehyde cation |
1.201 |
1 |
2 |
CH2OH+ |
hydroxymethyl cation |
1.254 |
1 |
2 |
CH3OH- |
Methyl alcohol anion |
1.345 |
1 |
2 |
CH3OH |
Methyl alcohol |
1.419 |
1 |
2 |
CH3OH+ |
Methyl alcohol cation |
1.374 |
1 |
2 |
CO2 |
Carbon dioxide |
1.173 |
1 |
2 |
|
|
1.173 |
1 |
3 |
OCS |
Carbonyl sulfide |
1.171 |
1 |
2 |
OCSe |
Carbonyl selenide |
1.169 |
1 |
2 |
HCCO |
ketenyl radical |
1.184 |
1 |
3 |
HCOOH |
Formic acid |
1.348 |
1 |
2 |
|
|
1.208 |
1 |
3 |
C2H2O |
Oxirene |
1.507 |
1 |
2 |
|
|
1.507 |
1 |
3 |
CH2O2 |
Dioxirane |
1.392 |
1 |
4 |
|
|
1.392 |
1 |
5 |
CH2CO |
Ketene |
1.175 |
2 |
3 |
CH2CO+ |
Ketene cation |
1.138 |
2 |
3 |
H2COO |
Dioxymethyl radical |
2.255 |
2 |
5 |
|
|
1.277 |
1 |
2 |
BH3CO |
Borane carbonyl |
1.143 |
2 |
3 |
CH2FOH |
fluoromethanol |
1.382 |
1 |
3 |
CH3OCl |
methyl hypochlorite |
1.429 |
1 |
3 |
CH3CHO |
Acetaldehyde |
1.215 |
1 |
3 |
CH3CHO+ |
acetaldehyde cation |
1.207 |
1 |
3 |
C2H4O |
Ethylene oxide |
1.433 |
1 |
2 |
|
|
1.433 |
1 |
3 |
C2H4O+ |
ethylene oxide cation |
1.483 |
1 |
2 |
|
|
1.483 |
1 |
3 |
CH3CH2OH |
Ethanol |
1.425 |
2 |
3 |
CH3OCH3 |
Dimethyl ether |
1.411 |
1 |
2 |
|
|
1.411 |
1 |
3 |
CF2O |
Carbonic difluoride |
1.182 |
1 |
2 |
CF2O+ |
Carbonic difluoride cation |
1.275 |
1 |
2 |
CCl2O |
Phosgene |
1.186 |
1 |
2 |
C2H2O2 |
Ethanedial |
1.215 |
1 |
5 |
|
|
1.215 |
2 |
6 |
C3H2O |
Propadienal |
1.188 |
3 |
4 |
HOCH2CN |
cyanomethanol |
1.413 |
1 |
3 |
CH3NCO |
methylisocyante |
1.185 |
3 |
4 |
CH3ONO |
Methyl nitrite |
1.440 |
1 |
2 |
CH2FCHO |
Fluoroacetaldehyde |
1.213 |
2 |
3 |
CH2ClCHO |
chloroacetaldehyde |
1.212 |
2 |
4 |
CH3COOH |
Acetic acid |
1.213 |
2 |
3 |
|
|
1.359 |
2 |
7 |
CH2CHCHO |
Acrolein |
1.220 |
1 |
4 |
CH3OCHO |
methyl formate |
1.441 |
1 |
2 |
|
|
1.210 |
3 |
4 |
|
|
1.343 |
2 |
3 |
CHOCH2OH |
hydroxy acetaldehyde |
1.401 |
1 |
3 |
|
|
1.218 |
2 |
4 |
C3H4O |
Methylketene |
1.173 |
1 |
4 |
HCONHCH3 |
N-methylformamide |
1.225 |
1 |
2 |
CH2FCH2OH |
2-fluoroethanol |
1.417 |
1 |
3 |
CH3COCH3 |
Acetone |
1.220 |
1 |
2 |
C3H6O |
Propylene oxide |
1.436 |
1 |
6 |
|
|
1.435 |
1 |
8 |
C2H6O2 |
1,2-Ethanediol |
1.422 |
1 |
4 |
|
|
1.422 |
2 |
3 |
CH3CHOHCH3 |
Isopropyl alcohol |
1.431 |
1 |
4 |
C3H7OH |
1-Propanol |
1.426 |
3 |
4 |
C3O2 |
Carbon suboxide |
1.176 |
2 |
4 |
|
|
1.176 |
3 |
5 |
CHOOCHO |
diformyl ether |
1.196 |
2 |
4 |
|
|
1.196 |
3 |
5 |
|
|
1.379 |
1 |
2 |
|
|
1.379 |
1 |
3 |
CHCl2CHO |
dichloroacetaldehyde |
1.209 |
2 |
6 |
C3H3NO |
Isoxazole |
1.347 |
3 |
5 |
C4H4O |
Furan |
1.365 |
1 |
2 |
|
|
1.365 |
1 |
3 |
CH2CHCONH2 |
Acrylamide |
1.223 |
2 |
4 |
C2H6N2O |
Urea, methyl- |
1.224 |
7 |
11 |
C4H6O |
Cyclobutanone |
1.204 |
1 |
2 |
C3H8O2 |
Propylene glycol |
1.415 |
1 |
8 |
|
|
1.425 |
3 |
5 |
CHOCH(CH3)CH3 |
Propanal, 2-methyl- |
1.212 |
11 |
13 |
C3H8O2 |
Methane, dimethoxy- |
1.403 |
1 |
4 |
|
|
1.403 |
1 |
5 |
|
|
1.422 |
4 |
6 |
|
|
1.422 |
5 |
7 |
C2H3OC2H5 |
Ethene, ethoxy- |
1.360 |
4 |
6 |
|
|
1.423 |
6 |
7 |
CH2C(CH3)OCH3 |
1-Propene, 2-methoxy- |
1.418 |
1 |
5 |
|
|
1.376 |
5 |
10 |
CHOCH2CH2CH3 |
Butanal |
1.212 |
11 |
13 |
C3H8O2 |
1,3-Propanediol |
1.432 |
2 |
6 |
|
|
1.419 |
3 |
7 |
C3H8O2 |
Hydroperoxide, 1-methylethyl |
1.430 |
3 |
12 |
C4H10O |
Propane, 2-methoxy- |
1.409 |
1 |
5 |
|
|
1.423 |
5 |
14 |
C4H10O |
2-Butanol, (.+/-.)- |
1.425 |
1 |
6 |
C2H3NO3 |
Oxamic acid |
1.215 |
1 |
4 |
|
|
1.332 |
1 |
5 |
|
|
1.217 |
2 |
3 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
1.191 |
5 |
6 |
|
|
1.386 |
4 |
5 |
|
|
1.409 |
4 |
10 |
C4H5NO |
Isoxazole, 5-methyl- |
1.349 |
5 |
6 |
C4H5NO |
3-Methylisoxazole |
1.343 |
5 |
6 |
C3H5ClO2 |
Carbonochloridic acid, ethyl ester |
1.446 |
1 |
4 |
|
|
1.324 |
1 |
11 |
|
|
1.192 |
9 |
11 |
C4H6O2 |
2-Propenoic acid, methyl ester |
1.431 |
4 |
5 |
|
|
1.347 |
5 |
7 |
|
|
1.215 |
6 |
7 |
C2H6O3S |
Sulfurous acid, dimethyl ester |
1.434 |
3 |
5 |
|
|
1.445 |
4 |
6 |
C4H6OS |
Dihydro-3-(2H)-thiophenone |
1.210 |
1 |
11 |
C4H6OS |
Dihydro-2-(3H)-thiophenone |
1.205 |
10 |
11 |
CH3CH(NH2)COOH |
Alanine |
1.340 |
4 |
5 |
|
|
1.209 |
4 |
6 |
C4H7NO |
Methacrylamide |
1.094 |
4 |
5 |
NH2CH2CH2COOH |
β–alanine |
1.343 |
4 |
5 |
|
|
1.209 |
4 |
6 |
CH3NHCH2COOH |
Sarcosine |
1.342 |
4 |
5 |
|
|
1.207 |
4 |
6 |
CH3CH(CH3)ONO |
Isopropyl nitrite |
1.449 |
2 |
11 |
C4H7NO |
2-Pyrrolidinone |
1.219 |
2 |
6 |
C4H7NO |
Oxazole, 4,5-dihydro-2-methyl- |
1.441 |
2 |
5 |
|
|
1.366 |
5 |
6 |
C3H8O3 |
1,2,3-Propanetriol |
1.427 |
3 |
12 |
|
|
1.416 |
5 |
14 |
|
|
1.422 |
8 |
10 |
C5H8O |
2H-Pyran, 3,4-dihydro- |
1.363 |
2 |
14 |
|
|
1.427 |
13 |
14 |
C4H8O2 |
1,4-Dioxane |
1.419 |
1 |
6 |
|
|
1.419 |
2 |
6 |
|
|
1.419 |
3 |
5 |
|
|
1.419 |
4 |
5 |
C4H8O2 |
Ethyl acetate |
1.354 |
2 |
3 |
|
|
1.214 |
2 |
4 |
|
|
1.446 |
3 |
5 |
C4H8O2 |
1,3-Dioxolane, 2-methyl- |
1.422 |
5 |
7 |
|
|
1.409 |
5 |
8 |
|
|
1.423 |
7 |
12 |
|
|
1.417 |
8 |
9 |
N(CH3)2CONH2 |
Urea, N,N-dimethyl- |
1.227 |
2 |
3 |
NH2CONHC2H5 |
Urea, ethyl- |
1.225 |
13 |
14 |
C5H8O |
Furan, 2,3-dihydro-5-methyl- |
1.443 |
1 |
4 |
|
|
1.372 |
4 |
14 |
C4H8OS |
s-Ethyl thioacetate |
1.210 |
1 |
2 |
C4H9NO |
Butanamide |
1.224 |
14 |
15 |
C4H9NO |
Propanamide, 2-methyl- |
1.224 |
13 |
14 |
C4H9ClO |
1-Chloro-2-ethoxyethane |
1.408 |
3 |
6 |
|
|
1.416 |
5 |
6 |
C5H10O |
Cyclopentanol |
1.417 |
14 |
16 |
C4H10O2 |
1,3-Butanediol |
1.426 |
1 |
9 |
|
|
1.423 |
3 |
14 |
C4H10O2 |
1,4-Butanediol |
1.420 |
1 |
3 |
|
|
1.420 |
2 |
4 |
C4H10O2 |
Ethane, 1,2-dimethoxy- |
1.407 |
1 |
4 |
|
|
1.409 |
1 |
5 |
|
|
1.407 |
2 |
3 |
|
|
1.409 |
2 |
6 |
C5H10O |
2H-Pyran, tetrahydro- |
1.417 |
1 |
7 |
|
|
1.417 |
1 |
8 |
C4H10O2 |
1,1-Dimethoxyethane |
1.408 |
1 |
3 |
|
|
1.402 |
1 |
5 |
|
|
1.408 |
2 |
4 |
|
|
1.402 |
2 |
5 |
C5H10O |
2-Butanone, 3-methyl- |
1.217 |
1 |
2 |
C5H10O |
Oxetane, 3,3-dimethyl- |
1.438 |
10 |
16 |
|
|
1.438 |
11 |
16 |
C5H12O |
1-Pentanol |
1.421 |
1 |
3 |
C5H12O |
1-Butanol, 3-methyl- |
1.423 |
14 |
16 |
C5H12O |
1-Butanol, 2-methyl- |
1.422 |
5 |
7 |
C5H12O |
2-Butanol, 3-methyl- |
1.427 |
9 |
11 |
C5H12O |
Butane, 1-methoxy- |
1.406 |
3 |
4 |
|
|
1.411 |
4 |
5 |
C5H12O |
Propane, 2-methoxy-2-methyl- |
1.430 |
1 |
2 |
|
|
1.409 |
1 |
4 |
C5H12O |
2-Pentanol |
1.426 |
5 |
7 |
C5H4O2 |
furfural |
1.223 |
6 |
7 |
|
|
1.355 |
1 |
2 |
|
|
1.374 |
1 |
4 |
C5H5NO |
3-Pyridinol |
1.362 |
3 |
7 |
C5H5NO |
2-Pyridinol |
1.351 |
2 |
7 |
C5H5NO |
4-Pyridinol |
1.356 |
4 |
7 |
C5H5NO |
3(2H)-Pyridinone |
1.221 |
3 |
7 |
C5H5NO |
3(6H)-Pyridinone |
1.222 |
3 |
7 |
C5H5NO |
3(4H)-Pyridinone |
1.218 |
3 |
7 |
C5H5NO |
2(5H)-Pyridinone |
1.214 |
2 |
7 |
C5H5NO |
2(3H)-Pyridinone |
1.205 |
2 |
7 |
C5H5NO |
4(3H)-Pryidinone |
1.226 |
4 |
7 |
C5H5NO |
4(1H)-Pryidinone |
1.232 |
4 |
7 |
C5H5NO |
2(1H)-Pyridinone |
1.227 |
2 |
7 |
C6H5OH |
phenol |
1.372 |
1 |
7 |
C6H12O |
Oxepane |
1.419 |
1 |
2 |
|
|
1.423 |
1 |
7 |
C6H5CHO |
benzaldehyde |
1.220 |
7 |
8 |
C6H5COOH |
benzoic acid |
1.217 |
7 |
8 |
|
|
1.359 |
7 |
9 |