Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
CO- |
carbon monoxide anion |
1.280 |
1 |
2 |
CO |
Carbon monoxide |
1.171 |
1 |
2 |
CO+ |
carbon monoxide cation |
1.110 |
1 |
2 |
HCO- |
formyl anion |
1.265 |
1 |
3 |
HCO |
Formyl radical |
1.191 |
1 |
3 |
HCO+ |
Formyl cation |
1.148 |
1 |
3 |
COH+ |
Carbon Monoxide, protonated |
1.193 |
1 |
2 |
H2CO- |
formaldehyde anion |
1.345 |
1 |
2 |
H2CO |
Formaldehyde |
1.250 |
1 |
2 |
H2CO+ |
formaldehyde cation |
1.238 |
1 |
2 |
HOCH |
hydroxycarbene |
1.361 |
1 |
2 |
CH3O- |
methoxy anion |
1.346 |
1 |
2 |
CH3O |
Methoxy radical |
1.459 |
1 |
2 |
CH3O+ |
Methoxy cation |
1.456 |
1 |
2 |
CH2OH |
Hydroxymethyl radical |
1.412 |
1 |
2 |
CH2OH+ |
hydroxymethyl cation |
1.280 |
1 |
2 |
CH3OH- |
Methyl alcohol anion |
1.387 |
1 |
2 |
CH3OH |
Methyl alcohol |
1.471 |
1 |
2 |
CH3OH+ |
Methyl alcohol cation |
1.526 |
1 |
2 |
CH3OH2+ |
Methanol, protonated |
1.546 |
1 |
2 |
CO2- |
Carbon dioxide anion |
1.284 |
1 |
2 |
|
|
1.284 |
1 |
3 |
CO2 |
Carbon dioxide |
1.197 |
1 |
2 |
|
|
1.197 |
1 |
3 |
CO2+ |
Carbon dioxide cation |
1.314 |
1 |
2 |
|
|
1.118 |
1 |
3 |
CCO |
Dicarbon monoxide |
1.186 |
2 |
3 |
NCO- |
cyanate |
1.263 |
2 |
3 |
NCO |
isocyanato radical |
1.176 |
2 |
3 |
OCS |
Carbonyl sulfide |
1.193 |
1 |
2 |
OCS+ |
Carbonyl sulfide cation |
1.130 |
1 |
2 |
OCSe |
Carbonyl selenide |
1.194 |
1 |
2 |
FCO |
Carbonyl fluoride |
1.185 |
2 |
3 |
FCO+ |
Carbonyl fluoride cation |
1.157 |
2 |
3 |
HNCO |
Isocyanic acid |
1.206 |
3 |
4 |
HOCN |
cyanic acid |
1.340 |
2 |
3 |
HOCO |
Hydrocarboxyl radical |
1.393 |
1 |
2 |
|
|
1.211 |
1 |
3 |
HOCO+ |
Hydrocarboxyl cation |
1.244 |
1 |
2 |
|
|
1.165 |
1 |
3 |
HCOO |
formate neutral radical |
1.220 |
1 |
3 |
|
|
1.393 |
1 |
4 |
HCO2- |
formate anion |
1.284 |
1 |
3 |
|
|
1.284 |
1 |
4 |
HCCO |
ketenyl radical |
1.177 |
1 |
3 |
HFCO |
formyl fluoride |
1.215 |
1 |
2 |
HFCO+ |
formyl fluoride cation |
1.286 |
1 |
2 |
COHCl |
Formyl chloride |
1.204 |
1 |
2 |
COHBr |
Formyl bromide |
1.215 |
1 |
2 |
HCOOH |
Formic acid |
1.388 |
1 |
2 |
|
|
1.234 |
1 |
3 |
C2H2O |
Oxirene |
1.609 |
1 |
2 |
|
|
1.609 |
1 |
3 |
CH2O2 |
Dioxirane |
1.481 |
1 |
4 |
|
|
1.481 |
1 |
5 |
CH2CO |
Ketene |
1.198 |
2 |
3 |
HCCOH |
ethynol |
1.345 |
1 |
3 |
H2COO |
Dioxymethyl radical |
2.324 |
2 |
5 |
|
|
1.294 |
1 |
2 |
H2COO+ |
dioxymethyl cation |
2.345 |
2 |
5 |
|
|
1.286 |
1 |
2 |
CHONH2 |
formamide |
1.248 |
1 |
2 |
CH3OO- |
methylperoxy anion |
1.432 |
1 |
2 |
CH3OO |
methylperoxy radical |
1.499 |
1 |
2 |
CH3OO+ |
methylperoxy cation |
1.641 |
1 |
2 |
CH3CO |
Acetyl radical |
1.203 |
2 |
3 |
CH3CO+ |
acetyl cation |
1.155 |
2 |
3 |
CH2CHO |
Vinyloxy radical |
1.250 |
1 |
4 |
CNOH3 |
1,2-oxaziridine |
1.495 |
1 |
3 |
CH2OOH |
CH2OOH radical |
1.421 |
1 |
2 |
HOCHNH |
hydroxymethylimine |
1.389 |
1 |
2 |
BH3CO |
Borane carbonyl |
1.164 |
2 |
3 |
CH2COH+ |
ketene, protonated |
1.247 |
2 |
3 |
NaOCH3 |
Sodium methoxide |
1.416 |
2 |
3 |
CH2FOH |
fluoromethanol |
1.425 |
1 |
3 |
CH3OCl |
methyl hypochlorite |
1.492 |
1 |
3 |
H2OH2CO |
water formaldehyde dimer |
1.259 |
3 |
5 |
CH3CHO |
Acetaldehyde |
1.250 |
1 |
3 |
CH3CHO+ |
acetaldehyde cation |
1.246 |
1 |
3 |
C2H4O |
Ethylene oxide |
1.522 |
1 |
2 |
|
|
1.522 |
1 |
3 |
C2H4O+ |
ethylene oxide cation |
1.617 |
1 |
2 |
|
|
1.617 |
1 |
3 |
CH2(OH)2 |
methanediol |
1.450 |
1 |
2 |
|
|
1.450 |
1 |
3 |
CH2CHOH |
ethenol |
1.403 |
2 |
3 |
CH3OOH |
Methyl peroxide |
1.476 |
1 |
2 |
H2CONH2+ |
protonated formamide |
1.320 |
1 |
2 |
NH2CHOH+ |
Formamide, O-protonated |
1.320 |
1 |
2 |
CH3CH2O |
Ethoxy radical |
1.462 |
2 |
3 |
CH3CHOH |
1-hydroxy-ethyl radical |
1.420 |
1 |
3 |
CH3CHOH+ |
acetaldehyde, protonated |
1.293 |
1 |
3 |
NH2CH2OH |
aminomethanol |
1.478 |
2 |
3 |
CH2CH2OH |
2-hydroxy ethyl radical |
1.465 |
1 |
2 |
CH3OCH2 |
methoxymethyl radical |
1.475 |
1 |
2 |
|
|
1.406 |
1 |
3 |
H2OCH3OH |
water methanol dimer |
1.494 |
3 |
6 |
CH3OHH2O |
methanol water dimer |
1.459 |
2 |
4 |
CH3CH2OH |
Ethanol |
1.474 |
2 |
3 |
CH3OCH3 |
Dimethyl ether |
1.467 |
1 |
2 |
|
|
1.467 |
1 |
3 |
C3O |
Tricarbon monoxide |
1.188 |
3 |
4 |
CO3-- |
carbonate |
1.343 |
1 |
2 |
|
|
1.343 |
1 |
3 |
|
|
1.343 |
1 |
4 |
CF2O |
Carbonic difluoride |
1.203 |
1 |
2 |
CF2O+ |
Carbonic difluoride cation |
1.311 |
1 |
2 |
CCl2O |
Phosgene |
1.197 |
1 |
2 |
COFCl |
Carbonic chloride fluoride |
1.200 |
1 |
2 |
COBr2 |
Carbonic dibromide |
1.205 |
1 |
2 |
HCO3- |
bicarbonate anion |
1.520 |
1 |
2 |
|
|
1.262 |
1 |
4 |
|
|
1.277 |
1 |
5 |
C2H2O2 |
Ethanedial |
1.251 |
1 |
5 |
|
|
1.251 |
2 |
6 |
H2CO3 |
Carbonic acid |
1.233 |
1 |
2 |
|
|
1.378 |
1 |
3 |
|
|
1.378 |
1 |
4 |
C3H2O |
Propadienal |
1.207 |
3 |
4 |
CH3COO- |
acetate anion |
1.283 |
2 |
6 |
|
|
1.283 |
2 |
7 |
HOCH2CN |
cyanomethanol |
1.469 |
1 |
3 |
NH2COOH |
Carbamic acid |
1.238 |
1 |
2 |
|
|
1.408 |
1 |
4 |
CH3NCO |
methylisocyante |
1.211 |
3 |
4 |
CH3ONO |
Methyl nitrite |
1.489 |
1 |
2 |
H3CO3+ |
carbonic acid, protonated |
1.307 |
1 |
2 |
|
|
1.307 |
1 |
3 |
|
|
1.307 |
1 |
4 |
CH3COF |
Acetyl fluoride |
1.217 |
1 |
3 |
CH3COCl |
Acetyl Chloride |
1.204 |
1 |
3 |
CH2ClCHO |
chloroacetaldehyde |
1.248 |
2 |
4 |
HCOOHH2O |
Formic acid water dimer |
1.256 |
4 |
5 |
|
|
1.354 |
2 |
4 |
H2OHCOOH |
Water formic acid dimer 1 |
1.230 |
6 |
7 |
|
|
1.411 |
3 |
6 |
H2OHCOOH |
Water formic acid dimer 2 |
1.378 |
5 |
6 |
|
|
1.244 |
3 |
5 |
NH2CONH2 |
Urea |
1.247 |
1 |
2 |
CH3COOH |
Acetic acid |
1.236 |
2 |
3 |
|
|
1.399 |
2 |
7 |
CH2CHCHO |
Acrolein |
1.252 |
1 |
4 |
C3H4O |
2-Propyn-1-ol |
1.476 |
1 |
4 |
CH3OCHO |
methyl formate |
1.492 |
1 |
2 |
|
|
1.236 |
3 |
4 |
|
|
1.385 |
2 |
3 |
CHOCH2OH |
hydroxy acetaldehyde |
1.458 |
1 |
3 |
|
|
1.254 |
2 |
4 |
C3H4O |
Cyclopropanone |
1.232 |
1 |
2 |
C3H4O |
Methylketene |
1.201 |
1 |
4 |
C3H4O |
allenol |
1.420 |
1 |
4 |
NH3COOH+ |
protonated Carbamic acid |
1.209 |
1 |
2 |
|
|
1.342 |
1 |
4 |
C2H4O2 |
1,3-dioxetane |
1.502 |
1 |
3 |
|
|
1.502 |
1 |
4 |
|
|
1.502 |
2 |
3 |
|
|
1.502 |
2 |
4 |
NH2COOH2+ |
Carbamic acid, O-protonated |
1.331 |
1 |
2 |
|
|
1.323 |
1 |
4 |
CH3CONH2 |
Acetamide |
1.250 |
2 |
4 |
HCONHCH3 |
N-methylformamide |
1.252 |
1 |
2 |
CH3COCH2 |
Acetonyl radical |
1.228 |
1 |
2 |
C2H5OO |
ethylperoxy radical |
1.506 |
2 |
3 |
CH5N2O+ |
urea, N-protonated |
1.210 |
1 |
2 |
CH3C(OH)=NH |
Ethaninidic acid |
1.398 |
1 |
4 |
H2NCOHNH2+ |
urea, protonated |
1.346 |
1 |
2 |
CH2FCH2OH |
2-fluoroethanol |
1.469 |
1 |
3 |
CH2ClCH2OH |
2-Chloroethanol |
1.473 |
1 |
4 |
CH3COCH3- |
acetone anion |
1.342 |
1 |
2 |
CH3COCH3 |
Acetone |
1.252 |
1 |
2 |
C3H6O |
Propylene oxide |
1.523 |
1 |
6 |
|
|
1.528 |
1 |
8 |
C3H6O |
2-Propen-1-ol |
1.477 |
1 |
4 |
C2H6O2 |
1,2-Ethanediol |
1.471 |
1 |
4 |
|
|
1.471 |
2 |
3 |
CH3CH2CHO |
Propanal |
1.251 |
3 |
4 |
C3H6O |
Oxetane |
1.523 |
1 |
3 |
|
|
1.523 |
1 |
4 |
CH3OOCH3 |
dimethylperoxide |
1.480 |
1 |
3 |
|
|
1.480 |
2 |
4 |
C3H5OH |
Cyclopropanol |
1.446 |
1 |
4 |
C3H6O |
Acetone enol |
1.409 |
2 |
4 |
CH2ClCH2OH2+ |
2-chloroethanol, protonated |
1.566 |
1 |
4 |
HOCH2CH2NH2 |
monoethanolamine |
1.462 |
3 |
4 |
H2OCH3OCH3 |
water dimethylether dimer |
1.477 |
3 |
4 |
|
|
1.467 |
3 |
5 |
CH3CHOHCH3 |
Isopropyl alcohol |
1.478 |
1 |
4 |
C3H7OH |
1-Propanol |
1.475 |
3 |
4 |
CH3OC2H5 |
Ethane, methoxy- |
1.467 |
1 |
2 |
|
|
1.470 |
2 |
3 |
C3O2 |
Carbon suboxide |
1.203 |
2 |
4 |
|
|
1.203 |
3 |
5 |
BeCO3 |
Beryllium Carbonate |
1.207 |
1 |
2 |
|
|
1.478 |
1 |
4 |
|
|
1.478 |
1 |
5 |
MgCO3 |
Magnesium Carbonate |
1.224 |
1 |
2 |
|
|
1.441 |
1 |
4 |
|
|
1.441 |
1 |
5 |
CaCO3 |
Calcium Carbonate |
1.244 |
1 |
2 |
|
|
1.415 |
1 |
4 |
|
|
1.415 |
1 |
5 |
CF3OH |
trifluoromethanol |
1.372 |
1 |
2 |
CHOCOOH |
oxo acetic acid |
1.255 |
1 |
3 |
|
|
1.235 |
2 |
4 |
|
|
1.378 |
2 |
5 |
C3H2O2 |
Propiolic acid |
1.390 |
1 |
4 |
|
|
1.238 |
1 |
5 |
CHOOCHO |
diformyl ether |
1.223 |
2 |
4 |
|
|
1.223 |
3 |
5 |
|
|
1.419 |
1 |
2 |
|
|
1.419 |
1 |
3 |
CHCl2CHO |
dichloroacetaldehyde |
1.245 |
2 |
6 |
C3H3NO |
Isoxazole |
1.405 |
3 |
5 |
C3H3NO |
Oxazole |
1.402 |
1 |
2 |
|
|
1.414 |
1 |
5 |
CH3NO3 |
Methyl nitrate |
1.488 |
4 |
5 |
C3H4O2 |
β–Propiolactone |
1.216 |
2 |
3 |
|
|
1.447 |
1 |
2 |
|
|
1.537 |
1 |
7 |
C3H4O2 |
Methyl glyoxal |
1.251 |
1 |
4 |
|
|
1.254 |
2 |
5 |
C3H4O2 |
2-Propenoic acid |
1.398 |
1 |
4 |
|
|
1.239 |
3 |
4 |
HOCH2COOH |
Hydroxyacetic acid |
1.458 |
1 |
5 |
|
|
1.380 |
2 |
3 |
|
|
1.241 |
2 |
4 |
C2H4O3 |
trioxolane124 |
2.279 |
2 |
4 |
|
|
2.279 |
3 |
5 |
|
|
1.473 |
1 |
2 |
|
|
1.473 |
1 |
3 |
C3H4O2 |
propanedial |
1.250 |
2 |
4 |
|
|
1.252 |
3 |
5 |
CH3COCCH |
3-butyn-2-one |
1.254 |
2 |
3 |
C2H4O3 |
1,2,3-trioxolane |
1.458 |
2 |
4 |
|
|
1.458 |
3 |
5 |
C3H4O2 |
propenalol |
1.279 |
2 |
4 |
|
|
1.366 |
3 |
5 |
HOCHCCHOH |
allenediol |
1.414 |
2 |
4 |
|
|
1.414 |
3 |
5 |
H2NCH2COOH |
Glycine |
1.238 |
1 |
2 |
|
|
1.394 |
1 |
3 |
CH2CHCONH2 |
Acrylamide |
1.253 |
2 |
4 |
CH3OCH2CN |
Methoxyacetonitrile |
1.478 |
1 |
2 |
|
|
1.465 |
2 |
3 |
C3H5ClO |
Oxirane, (chloromethyl)- |
1.526 |
3 |
5 |
|
|
1.532 |
4 |
5 |
CH3CH2COOH |
Propanoic Acid |
1.397 |
1 |
4 |
|
|
1.238 |
1 |
5 |
CH3COOCH3 |
methyl acetate |
1.238 |
2 |
3 |
|
|
1.396 |
2 |
4 |
|
|
1.489 |
4 |
5 |
CH2CHOCHCH2 |
Vinyl ether |
1.413 |
1 |
2 |
|
|
1.422 |
1 |
3 |
HCOOC2H5 |
Ethyl formate |
1.498 |
2 |
3 |
|
|
1.237 |
4 |
5 |
|
|
1.384 |
3 |
4 |
C2H6N2O |
Urea, methyl- |
1.250 |
7 |
11 |
C3H6O2 |
1,3-Dioxolane |
1.476 |
1 |
4 |
|
|
1.476 |
1 |
5 |
|
|
1.486 |
2 |
4 |
|
|
1.486 |
3 |
5 |
C4H6O |
Cyclobutanone |
1.233 |
1 |
2 |
C4H6O |
Furan, 2,3-dihydro- |
1.416 |
4 |
5 |
|
|
1.514 |
5 |
11 |
C4H6O |
Furan, 2,5-dihydro- |
1.490 |
1 |
2 |
|
|
1.490 |
1 |
5 |
CHOCHCHCH3 |
2-Butenal |
1.253 |
4 |
5 |
C4H6O |
cis-2-butenal |
1.256 |
1 |
5 |
C3H7NO |
dimethylformamide |
1.252 |
1 |
2 |
C3H7NO |
Propanamide |
1.252 |
4 |
5 |
C3H8O2 |
Propylene glycol |
1.469 |
1 |
8 |
|
|
1.487 |
3 |
5 |
CHOCH(CH3)CH3 |
Propanal, 2-methyl- |
1.249 |
11 |
13 |
CH3COCH2CH3 |
2-Butanone |
1.253 |
2 |
5 |
C3H8O2 |
Methane, dimethoxy- |
1.451 |
1 |
4 |
|
|
1.451 |
1 |
5 |
|
|
1.479 |
4 |
6 |
|
|
1.479 |
5 |
7 |
C2H3OC2H5 |
Ethene, ethoxy- |
1.410 |
4 |
6 |
|
|
1.482 |
6 |
7 |
CH2C(CH3)OCH3 |
1-Propene, 2-methoxy- |
1.478 |
1 |
5 |
|
|
1.423 |
5 |
10 |
CHOCH2CH2CH3 |
Butanal |
1.252 |
11 |
13 |
C3H8O2 |
1,3-Propanediol |
1.485 |
2 |
6 |
|
|
1.464 |
3 |
7 |
C4H8O |
Cyclobutanol |
1.447 |
1 |
5 |
C3H8O2 |
Hydroperoxide, 1-methylethyl |
1.490 |
3 |
12 |
C4H10O |
Ethoxy ethane |
1.471 |
1 |
2 |
|
|
1.471 |
1 |
3 |
C4H10O |
1-Butanol |
1.473 |
1 |
5 |
C4H10O |
Ethanol, 1,1-dimethyl- |
1.482 |
1 |
15 |
C4H10O |
1-Propanol, 2-methyl- |
1.474 |
2 |
5 |
C4H10O |
Methyl propyl ether |
1.468 |
1 |
2 |
|
|
1.469 |
2 |
3 |
C4H10O |
Propane, 2-methoxy- |
1.470 |
1 |
5 |
|
|
1.480 |
5 |
14 |
C4H10O |
2-Butanol, (.+/-.)- |
1.482 |
1 |
6 |
Na2CO3 |
Sodium Carbonate |
1.424 |
1 |
2 |
|
|
1.306 |
1 |
3 |
|
|
1.306 |
1 |
4 |
CF3OF |
Trifluoromethylhypofluorite |
1.431 |
1 |
2 |
ClCOClCO |
Oxalyl chloride |
1.210 |
1 |
3 |
|
|
1.210 |
2 |
4 |
CF3CHO |
trifluoroacetaldehyde |
1.244 |
2 |
3 |
CCl3CHO |
trichloroacetaldehyde |
1.238 |
2 |
3 |
C2H2O4 |
Oxalic Acid |
1.362 |
1 |
3 |
|
|
1.241 |
1 |
5 |
|
|
1.362 |
2 |
4 |
|
|
1.241 |
2 |
6 |
C3H2O3 |
vinylene carbonate |
1.213 |
1 |
2 |
|
|
1.431 |
1 |
3 |
|
|
1.431 |
1 |
4 |
|
|
1.432 |
3 |
5 |
|
|
1.432 |
4 |
6 |
CF3COOH |
trifluoroacetic acid |
1.375 |
2 |
3 |
|
|
1.232 |
2 |
4 |
C2H3NO3 |
Oxamic acid |
1.239 |
1 |
4 |
|
|
1.369 |
1 |
5 |
|
|
1.261 |
2 |
3 |
C4H3ClO |
Furan, 2-chloro |
1.399 |
1 |
5 |
|
|
1.427 |
4 |
5 |
C2H4CO3 |
Ethylene carbonate |
1.209 |
1 |
2 |
|
|
1.451 |
1 |
3 |
|
|
1.451 |
1 |
4 |
|
|
1.451 |
3 |
5 |
|
|
1.451 |
4 |
6 |
C2H4N2O2 |
Oxalamide |
1.257 |
1 |
3 |
|
|
1.257 |
2 |
4 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
1.211 |
5 |
6 |
|
|
1.477 |
4 |
5 |
|
|
1.470 |
4 |
10 |
C2H4O4 |
Formic acid dimer |
1.239 |
1 |
3 |
|
|
1.346 |
1 |
5 |
|
|
1.239 |
2 |
4 |
|
|
1.346 |
2 |
6 |
C2H5NO3 |
Nitric acid, ethyl ester |
1.494 |
2 |
5 |
C4H5NO |
Isoxazole, 5-methyl- |
1.407 |
5 |
6 |
C4H5NO |
3-Methylisoxazole |
1.405 |
5 |
6 |
C3H5ClO2 |
Carbonochloridic acid, ethyl ester |
1.507 |
1 |
4 |
|
|
1.340 |
1 |
11 |
|
|
1.204 |
9 |
11 |
C4H6O2 |
2-Propenoic acid, methyl ester |
1.489 |
4 |
5 |
|
|
1.393 |
5 |
7 |
|
|
1.240 |
6 |
7 |
C4H6O2 |
γ–Butyrolactone |
1.418 |
1 |
5 |
|
|
1.227 |
1 |
6 |
|
|
1.492 |
4 |
5 |
C4H6O2 |
Crotonic Acid |
1.401 |
1 |
5 |
|
|
1.239 |
1 |
6 |
C3H6O3 |
1,3,5-Trioxane |
1.462 |
1 |
4 |
|
|
1.462 |
1 |
5 |
|
|
1.462 |
2 |
4 |
|
|
1.462 |
2 |
6 |
|
|
1.462 |
3 |
5 |
|
|
1.462 |
3 |
6 |
C4H6O2 |
2,3-Butanedione |
1.254 |
1 |
5 |
|
|
1.254 |
2 |
6 |
C5H6O |
2-methylfuran |
1.420 |
1 |
2 |
|
|
1.418 |
1 |
3 |
C5H6O |
Pentadienal |
1.254 |
1 |
2 |
C5H6O |
3-Methylfuran |
1.400 |
1 |
2 |
|
|
1.396 |
1 |
3 |
C2H6O3S |
Sulfurous acid, dimethyl ester |
1.494 |
3 |
5 |
|
|
1.494 |
4 |
6 |
C4H6OS |
Dihydro-3-(2H)-thiophenone |
1.245 |
1 |
11 |
C4H6OS |
Dihydro-2-(3H)-thiophenone |
1.226 |
10 |
11 |
C4H6OS |
4,5-dihydrothiophene-3-ol |
1.410 |
3 |
6 |
C4H6OS |
2,5-dihydrothiophene-3-ol |
1.400 |
3 |
6 |
C4H6OS |
4,5-dihydrothiophene-2-ol |
1.389 |
2 |
6 |
C4H6OS |
2,3-dihydrothiophene-2-ol |
1.446 |
2 |
6 |
HCONH2CN2H4 |
formamide aminomethanimine dimer |
1.266 |
4 |
5 |
NH2COOC2H5 |
Urethane |
1.482 |
5 |
8 |
|
|
1.233 |
12 |
13 |
|
|
1.411 |
8 |
12 |
CH3CH(NH2)COOH |
Alanine |
1.373 |
4 |
5 |
|
|
1.238 |
4 |
6 |
C4H7NO |
Methacrylamide |
1.096 |
4 |
5 |
NH2CH2CH2COOH |
β–alanine |
1.371 |
4 |
5 |
|
|
1.238 |
4 |
6 |
CH3NHCH2COOH |
Sarcosine |
1.375 |
4 |
5 |
|
|
1.235 |
4 |
6 |
CH3CH(CH3)ONO |
Isopropyl nitrite |
1.499 |
2 |
11 |
C3H7ONO |
Propyl nitrite |
1.479 |
3 |
4 |
C4H7NO |
2-Pyrrolidinone |
1.246 |
2 |
6 |
C4H7NO |
Oxazole, 4,5-dihydro-2-methyl- |
1.507 |
2 |
5 |
|
|
1.423 |
5 |
6 |
C4H7NO |
Ethoxyacetonitrile |
1.479 |
2 |
3 |
|
|
1.469 |
3 |
4 |
C3H8O3 |
1,2,3-Propanetriol |
1.486 |
3 |
12 |
|
|
1.468 |
5 |
14 |
|
|
1.475 |
8 |
10 |
NH(CH3)CONH(CH3) |
Urea, N,N'-dimethyl- |
1.255 |
1 |
2 |
C5H8O |
2H-Pyran, 3,4-dihydro- |
1.410 |
2 |
14 |
|
|
1.487 |
13 |
14 |
C5H8O |
Cyclopentanone |
1.244 |
1 |
2 |
C4H8O2 |
1,4-Dioxane |
1.481 |
1 |
6 |
|
|
1.481 |
2 |
6 |
|
|
1.481 |
3 |
5 |
|
|
1.481 |
4 |
5 |
C4H8O2 |
Ethyl acetate |
1.396 |
2 |
3 |
|
|
1.238 |
2 |
4 |
|
|
1.495 |
3 |
5 |
C4H8O2 |
1,3-Dioxolane, 2-methyl- |
1.482 |
5 |
7 |
|
|
1.477 |
5 |
8 |
|
|
1.485 |
7 |
12 |
|
|
1.485 |
8 |
9 |
C4H8O2 |
1,3-Dioxane |
1.456 |
1 |
2 |
|
|
1.456 |
1 |
3 |
|
|
1.482 |
2 |
4 |
|
|
1.482 |
3 |
5 |
N(CH3)2CONH2 |
Urea, N,N-dimethyl- |
1.254 |
2 |
3 |
NH2CONHC2H5 |
Urea, ethyl- |
1.250 |
13 |
14 |
C5H8O |
Methyl cyclopropyl ketone |
1.255 |
1 |
2 |
C4H8O2 |
Ethene, 1,1-dimethoxy- |
1.389 |
2 |
5 |
|
|
1.389 |
2 |
6 |
|
|
1.473 |
5 |
7 |
|
|
1.473 |
6 |
8 |
C5H8O |
Furan, 2,3-dihydro-5-methyl- |
1.510 |
1 |
4 |
|
|
1.421 |
4 |
14 |
C4H8OS |
s-Ethyl thioacetate |
1.233 |
1 |
2 |
C4H8O2 |
Butanoic acid |
1.402 |
1 |
5 |
|
|
1.237 |
1 |
6 |
C4H9NO |
Butanamide |
1.251 |
14 |
15 |
C4H9NO |
Propanamide, 2-methyl- |
1.253 |
13 |
14 |
C4H9ClO |
1-Chloro-2-ethoxyethane |
1.469 |
3 |
6 |
|
|
1.476 |
5 |
6 |
C5H10O |
2-methylbutyraldehyde |
1.250 |
1 |
6 |
C5H10O |
3-Pentanone |
1.254 |
1 |
2 |
C5H10O |
Cyclopentanol |
1.468 |
14 |
16 |
C4H10O2 |
1,3-Butanediol |
1.480 |
1 |
9 |
|
|
1.474 |
3 |
14 |
C5H10O |
Pentanal |
1.251 |
1 |
6 |
C4H10O2 |
1,4-Butanediol |
1.473 |
1 |
3 |
|
|
1.473 |
2 |
4 |
C4H10O2 |
Ethane, 1,2-dimethoxy- |
1.467 |
1 |
4 |
|
|
1.467 |
1 |
5 |
|
|
1.467 |
2 |
3 |
|
|
1.467 |
2 |
6 |
C5H10O |
2H-Pyran, tetrahydro- |
1.477 |
1 |
7 |
|
|
1.477 |
1 |
8 |
C4H10O2 |
1,1-Dimethoxyethane |
1.471 |
1 |
3 |
|
|
1.453 |
1 |
5 |
|
|
1.471 |
2 |
4 |
|
|
1.453 |
2 |
5 |
C5H10O |
2-Butanone, 3-methyl- |
1.254 |
1 |
2 |
C5H10O |
Oxetane, 3,3-dimethyl- |
1.527 |
10 |
16 |
|
|
1.527 |
11 |
16 |
C5H12O |
1-Pentanol |
1.473 |
1 |
3 |
C5H12O |
1-Butanol, 3-methyl- |
1.477 |
14 |
16 |
C5H12O |
1-Butanol, 2-methyl- |
1.476 |
5 |
7 |
C5H12O |
3-Pentanol |
1.483 |
1 |
6 |
C5H12O |
2-Butanol, 3-methyl- |
1.481 |
9 |
11 |
C5H12O |
Butane, 1-methoxy- |
1.467 |
3 |
4 |
|
|
1.469 |
4 |
5 |
C5H12O |
Propane, 1-ethoxy- |
1.471 |
5 |
8 |
|
|
1.469 |
8 |
9 |
C5H12O |
Propane, 2-methoxy-2-methyl- |
1.486 |
1 |
2 |
|
|
1.470 |
1 |
4 |
C5H12O |
2-Pentanol |
1.479 |
5 |
7 |
CF3COF |
trifluoroacetyl fluoride |
1.213 |
2 |
3 |
CF3COO- |
trifluoro acetate anion |
1.274 |
2 |
6 |
|
|
1.277 |
2 |
7 |
C4H2O3 |
Maleic Anhydride |
1.224 |
2 |
4 |
|
|
1.224 |
3 |
5 |
|
|
1.444 |
1 |
2 |
|
|
1.444 |
1 |
3 |
C5H4O2 |
4-Cyclopentene-1,3-dione |
1.247 |
2 |
6 |
|
|
1.247 |
3 |
7 |
C5H4O2 |
furfural |
1.255 |
6 |
7 |
|
|
1.415 |
1 |
2 |
|
|
1.412 |
1 |
4 |
C5H5NO |
3-Pyridinol |
1.398 |
3 |
7 |
C5H5NO |
2-Pyridinol |
1.389 |
2 |
7 |
C5H5NO |
4-Pyridinol |
1.396 |
4 |
7 |
C5H5NO |
3(2H)-Pyridinone |
1.257 |
3 |
7 |
C5H5NO |
3(6H)-Pyridinone |
1.260 |
3 |
7 |
C5H5NO |
3(4H)-Pyridinone |
1.257 |
3 |
7 |
C5H5NO |
2(5H)-Pyridinone |
1.246 |
2 |
7 |
C5H5NO |
2(3H)-Pyridinone |
1.241 |
2 |
7 |
C5H5NO |
4(3H)-Pryidinone |
1.255 |
4 |
7 |
C5H5NO |
4(1H)-Pryidinone |
1.264 |
4 |
7 |
C5H5NO |
2(1H)-Pyridinone |
1.254 |
2 |
7 |
C6H5OH |
phenol |
1.405 |
1 |
7 |
C6H6O |
2,5-Cyclohexadienone |
1.261 |
1 |
7 |
HO2CCHNH2CH2OH |
Serine |
1.377 |
1 |
2 |
|
|
1.237 |
1 |
3 |
|
|
1.446 |
5 |
6 |
C5H8O2 |
Acetylacetone |
1.251 |
2 |
6 |
|
|
1.251 |
3 |
7 |
C6H10O |
cyclohexanone |
1.253 |
1 |
7 |
C6H12O |
Oxepane |
1.470 |
1 |
2 |
|
|
1.479 |
1 |
7 |
C3H7OC3H7 |
di-n-propyl ether |
1.472 |
1 |
2 |
|
|
1.472 |
1 |
3 |
C6H4O2 |
parabenzoquinone |
1.263 |
1 |
7 |
|
|
1.263 |
2 |
8 |
C6H5CHO |
benzaldehyde |
1.253 |
7 |
8 |
C6H5OCH3 |
Anisole |
1.403 |
1 |
7 |
|
|
1.473 |
7 |
8 |
C5H9NO2 |
Proline |
1.232 |
6 |
7 |
|
|
1.383 |
6 |
8 |
C6H12O2 |
Hexanoic acid |
1.397 |
6 |
7 |
|
|
1.238 |
6 |
8 |
C6H12O2 |
Methyl pivalate |
1.400 |
3 |
6 |
|
|
1.240 |
3 |
7 |
|
|
1.489 |
6 |
8 |
C3H3N3O3 |
cyanuric acid |
1.239 |
1 |
7 |
|
|
1.239 |
2 |
8 |
|
|
1.239 |
3 |
9 |
C6H5COOH |
benzoic acid |
1.240 |
7 |
8 |
|
|
1.396 |
7 |
9 |
CH3COC6H5 |
acetophenone |
1.257 |
2 |
4 |
C6H12O6 |
Inositol |
1.459 |
1 |
7 |
|
|
1.459 |
2 |
8 |
|
|
1.459 |
3 |
9 |
|
|
1.459 |
4 |
10 |
|
|
1.459 |
5 |
11 |
|
|
1.459 |
6 |
12 |