Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
C2 |
Carbon diatomic |
1.273 |
1 |
2 |
C2+ |
carbon diatomic cation |
1.431 |
1 |
2 |
C2H- |
Ethynyl anion |
1.275 |
1 |
2 |
C2H |
Ethynyl radical |
1.234 |
1 |
2 |
C2H+ |
Ethynyl cation |
1.281 |
1 |
2 |
C2H2 |
Acetylene |
1.229 |
1 |
2 |
C2H2+ |
acetylene cation |
1.273 |
1 |
2 |
C2H3- |
vinyl anion |
1.381 |
1 |
2 |
C2H3 |
vinyl |
1.333 |
1 |
2 |
C2H3+ |
vinyl cation |
1.250 |
2 |
3 |
C2H4- |
Ethylene anion |
1.469 |
1 |
2 |
C2H4 |
Ethylene |
1.352 |
1 |
2 |
C2H4+ |
Ethylene cation |
1.421 |
1 |
2 |
C2H5- |
Ethyl anion |
1.552 |
1 |
2 |
C2H6 |
Ethane |
1.536 |
1 |
2 |
C2H6+ |
ethane cation |
1.446 |
1 |
2 |
C3 |
carbon trimer |
1.322 |
1 |
2 |
|
|
1.322 |
1 |
3 |
SiC2 |
Silicon dicarbide |
1.301 |
2 |
3 |
CCO |
Dicarbon monoxide |
1.393 |
1 |
2 |
HCCN |
cyanomethylene |
1.354 |
1 |
2 |
HCCO |
ketenyl radical |
1.333 |
1 |
2 |
HCCF |
Fluoroacetylene |
1.221 |
1 |
2 |
HCCF+ |
fluoroacetylene cation |
1.266 |
1 |
2 |
HCCCl |
Chloroacetylene |
1.227 |
1 |
2 |
HCCBr |
bromoacetylene |
1.229 |
1 |
2 |
C2H2O |
Oxirene |
1.294 |
2 |
3 |
CH2CO |
Ketene |
1.335 |
1 |
2 |
CH2CS |
Thioketene |
1.333 |
1 |
2 |
C3H3- |
Propargyl anion |
1.370 |
1 |
2 |
|
|
1.312 |
2 |
3 |
C3H3+ |
Propargyl cation |
1.368 |
1 |
2 |
|
|
1.254 |
2 |
3 |
C3H3 |
cyclopropenyl radical |
1.487 |
1 |
3 |
|
|
1.487 |
1 |
4 |
|
|
1.338 |
3 |
4 |
CH3CN- |
acetonitrile anion |
1.605 |
1 |
2 |
CH3CN |
Acetonitrile |
1.479 |
1 |
2 |
CH3CN+ |
Acetonitrile cation |
1.430 |
1 |
2 |
CHNCH2 |
2H-Azirine |
1.457 |
2 |
3 |
HCNCH2+ |
2H-Azirine cation |
1.710 |
2 |
3 |
CHNHCH |
1H-Azirine |
1.303 |
2 |
3 |
HCCNH2 |
Ethynamine |
1.230 |
1 |
2 |
CH3CO |
Acetyl radical |
1.532 |
1 |
2 |
CH3CO+ |
acetyl cation |
1.461 |
1 |
2 |
CH2CHO |
Vinyloxy radical |
1.449 |
1 |
3 |
CH2COH+ |
ketene, protonated |
1.303 |
1 |
2 |
CH2CHF |
Ethene, fluoro- |
1.343 |
1 |
2 |
CH3CCH |
propyne |
1.478 |
1 |
2 |
|
|
1.230 |
2 |
3 |
CH2CCH2 |
allene |
1.330 |
1 |
2 |
|
|
1.330 |
1 |
3 |
C3H4 |
cyclopropene |
1.527 |
1 |
2 |
|
|
1.527 |
1 |
3 |
|
|
1.320 |
2 |
3 |
CH3CHN |
methylmethaniminyl radical |
1.523 |
1 |
2 |
CH2CHNH |
vinylazine |
1.418 |
1 |
2 |
CH3CHO |
Acetaldehyde |
1.517 |
1 |
2 |
CH3CHO+ |
acetaldehyde cation |
1.527 |
1 |
2 |
C2H4O |
Ethylene oxide |
1.481 |
2 |
3 |
C2H4O+ |
ethylene oxide cation |
1.475 |
2 |
3 |
C2H4S |
Thiirane |
1.497 |
2 |
3 |
CH2CH2Cl |
2-chloroethyl radical |
1.484 |
1 |
2 |
C3H5 |
Allyl radical |
1.401 |
1 |
3 |
|
|
1.401 |
1 |
4 |
C3H5+ |
Allyl cation |
1.398 |
1 |
3 |
|
|
1.398 |
1 |
4 |
CH3CHCH |
1-propenyl radical |
1.335 |
1 |
2 |
|
|
1.516 |
1 |
3 |
CH3CHNH |
ethanimine |
1.516 |
1 |
2 |
CH3CH2O |
Ethoxy radical |
1.531 |
1 |
2 |
CH3CHOH |
1-hydroxy-ethyl radical |
1.500 |
1 |
2 |
CH3CHOH+ |
acetaldehyde, protonated |
1.469 |
1 |
2 |
CH2CH2OH |
2-hydroxy ethyl radical |
1.497 |
2 |
3 |
C2H5Br |
Ethyl bromide |
1.526 |
1 |
2 |
C3H6 |
Cyclopropane |
1.521 |
1 |
2 |
|
|
1.521 |
1 |
3 |
|
|
1.521 |
2 |
3 |
CH2CHCH3 |
Propene |
1.512 |
1 |
2 |
|
|
1.353 |
2 |
3 |
CH3CH2SH |
ethanethiol |
1.533 |
1 |
2 |
CH3CHCH3 |
Isopropyl radical |
1.504 |
1 |
2 |
|
|
1.504 |
1 |
3 |
CH3CHCH3+ |
Isopropyl cation |
1.453 |
1 |
3 |
|
|
1.453 |
1 |
4 |
C3H7 |
n-Propyl radical |
1.505 |
1 |
2 |
|
|
1.539 |
2 |
3 |
CH3CH2NH3+ |
ethylamine, protonated |
1.526 |
2 |
3 |
C4 |
Carbon tetramer |
1.313 |
1 |
2 |
|
|
1.337 |
1 |
3 |
|
|
1.337 |
2 |
4 |
C2N2 |
Cyanogen |
1.405 |
1 |
2 |
C3O |
Tricarbon monoxide |
1.301 |
1 |
2 |
C4H2 |
Diacetylene |
1.395 |
1 |
2 |
|
|
1.234 |
1 |
3 |
|
|
1.234 |
2 |
4 |
HNCCNH |
Ethenediimine |
1.352 |
1 |
2 |
C2H2O2 |
Ethanedial |
1.531 |
1 |
2 |
C3H2O |
Propadienal |
1.355 |
1 |
2 |
|
|
1.342 |
2 |
3 |
CHFCHClz |
(Z)-1-Chloro-2-fluoroethene |
1.346 |
1 |
2 |
CHFCHCl |
(E)-1-chloro-2-fluoroethene |
1.346 |
1 |
2 |
C2H2ClF |
1-chloro-1-fluoroethylene |
1.343 |
1 |
2 |
C3H3N+ |
acrylonitrile cation |
1.407 |
1 |
3 |
|
|
1.418 |
3 |
5 |
HOCH2CN |
cyanomethanol |
1.496 |
1 |
2 |
C2H3NO |
Nitrosoethylene |
1.354 |
1 |
2 |
CH2ClCHO |
chloroacetaldehyde |
1.528 |
1 |
2 |
C4H4 |
cyclobutadiene |
1.583 |
1 |
2 |
|
|
1.365 |
1 |
3 |
|
|
1.365 |
2 |
4 |
|
|
1.583 |
3 |
4 |
NH2CH2CN |
Aminoacetonitrile |
1.497 |
2 |
3 |
NH2CCNH2 |
Diaminoacetylene |
1.229 |
1 |
2 |
CH2CHCHO |
Acrolein |
1.491 |
1 |
2 |
|
|
1.356 |
2 |
3 |
CH3CHF2 |
Ethane, 1,1-difluoro- |
1.513 |
1 |
2 |
C2H4F2 |
1,2-difluoroethane |
1.514 |
1 |
2 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
1.524 |
1 |
2 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
1.525 |
1 |
2 |
CH2BrCH2Br |
Ethane, 1,2-dibromo- |
1.522 |
1 |
2 |
CH2BrCH2Cl |
1-bromo-2-chloroethane |
1.524 |
1 |
2 |
C2H5CN |
ethyl cyanide |
1.541 |
1 |
2 |
|
|
1.484 |
2 |
3 |
CH3CHNOH |
Acetaldoxime |
1.509 |
1 |
2 |
CH3COCH2 |
Acetonyl radical |
1.462 |
1 |
3 |
|
|
1.528 |
1 |
4 |
C2H5OO |
ethylperoxy radical |
1.521 |
1 |
2 |
CH3C(OH)=NH |
Ethaninidic acid |
1.513 |
1 |
2 |
CH2FCH2OH |
2-fluoroethanol |
1.520 |
1 |
2 |
CH2CHCH2F |
Allyl Fluoride |
1.509 |
1 |
2 |
|
|
1.351 |
2 |
3 |
CH2ClCH2OH |
2-Chloroethanol |
1.526 |
1 |
2 |
CH2CHCHCH2 |
1,3-Butadiene |
1.485 |
1 |
2 |
|
|
1.357 |
1 |
3 |
|
|
1.357 |
2 |
4 |
CHCCH2CH3 |
1-Butyne |
1.230 |
1 |
2 |
|
|
1.482 |
2 |
3 |
|
|
1.542 |
3 |
4 |
C4H6 |
Bicyclo[1.1.0]butane |
1.522 |
1 |
2 |
|
|
1.512 |
1 |
3 |
|
|
1.512 |
1 |
4 |
|
|
1.512 |
2 |
3 |
|
|
1.512 |
2 |
4 |
H2NCHCHNH2 |
diaminoethylene |
1.356 |
1 |
2 |
CH3COCH3- |
acetone anion |
1.537 |
1 |
3 |
|
|
1.537 |
1 |
4 |
C3H6O |
2-Propen-1-ol |
1.513 |
1 |
2 |
|
|
1.353 |
2 |
3 |
CH3CH2CHO |
Propanal |
1.532 |
1 |
2 |
|
|
1.521 |
2 |
3 |
C3H6O |
Oxetane |
1.550 |
2 |
3 |
|
|
1.550 |
2 |
4 |
C3H5OH |
Cyclopropanol |
1.506 |
1 |
2 |
|
|
1.519 |
1 |
3 |
|
|
1.531 |
2 |
3 |
C3H6O |
Acetone enol |
1.507 |
1 |
2 |
|
|
1.355 |
2 |
3 |
CH3CSCH3 |
Thioacetone |
1.518 |
1 |
3 |
|
|
1.518 |
1 |
4 |
CH2ClCH2OH2+ |
2-chloroethanol, protonated |
1.521 |
1 |
2 |
CH3CHCHCH2 |
methylallyl radical |
1.402 |
1 |
2 |
|
|
1.402 |
2 |
3 |
|
|
1.507 |
3 |
4 |
HOCH2CH2NH2 |
monoethanolamine |
1.533 |
2 |
3 |
CH3CHFCH3 |
2-Fluoropropane |
1.525 |
1 |
4 |
|
|
1.525 |
1 |
5 |
CH3CHClCH3 |
Propane, 2-chloro- |
1.529 |
2 |
3 |
|
|
1.529 |
2 |
4 |
CH3CHBrCH3 |
i-propyl bromide |
1.529 |
1 |
4 |
|
|
1.529 |
1 |
5 |
CH3CH2CH2Br |
n-propyl bromide |
1.529 |
1 |
2 |
|
|
1.538 |
2 |
3 |
CH2CHCH2CH3 |
1-Butene |
1.541 |
1 |
2 |
|
|
1.513 |
2 |
3 |
|
|
1.353 |
3 |
4 |
C4H8 |
methylcyclopropane |
1.519 |
1 |
2 |
|
|
1.100 |
1 |
3 |
|
|
1.520 |
1 |
4 |
CH3OC2H5 |
Ethane, methoxy- |
1.524 |
3 |
4 |
NH2CH2CH2CH3 |
1-Propanamine |
1.536 |
1 |
2 |
|
|
1.539 |
2 |
3 |
CH3CH2CH2CH3 |
Butane |
1.537 |
1 |
2 |
|
|
1.536 |
1 |
3 |
|
|
1.536 |
2 |
4 |
C3H7NH3+ |
n-propylamine, protonated |
1.539 |
1 |
2 |
|
|
1.529 |
2 |
3 |
C3O2 |
Carbon suboxide |
1.294 |
1 |
2 |
|
|
1.294 |
1 |
3 |
C3H2O2 |
Propiolic acid |
1.470 |
1 |
2 |
|
|
1.229 |
2 |
3 |
CHCl2CHO |
dichloroacetaldehyde |
1.534 |
1 |
2 |
CH2ClCCCl |
1,3-dichloropropyne |
1.227 |
1 |
2 |
|
|
1.470 |
2 |
3 |
CHCl2CCH |
3,3-dichloropropyne |
1.229 |
1 |
2 |
|
|
1.468 |
2 |
3 |
C2H2N2O |
Furazan |
1.436 |
4 |
5 |
C3H3N2- |
imidizolyl anion |
1.405 |
4 |
5 |
C3H3N2 |
imidazolyl radical |
1.488 |
4 |
5 |
C3H3NO |
Isoxazole |
1.439 |
1 |
2 |
|
|
1.374 |
1 |
3 |
C3H3NO |
Oxazole |
1.371 |
4 |
5 |
C3H3NS |
Thiazole |
1.381 |
3 |
5 |
CHF2CH2F |
Ethane, 1,1,2-trifluoro |
1.519 |
1 |
2 |
CH3CF2Cl |
1-Chloro-1,1-Difluoroethane |
1.513 |
1 |
2 |
C5H4 |
pentatetraene |
1.301 |
1 |
2 |
|
|
1.301 |
1 |
3 |
|
|
1.338 |
2 |
4 |
|
|
1.338 |
3 |
5 |
C3H4N2 |
4H-Imidazole |
1.514 |
4 |
5 |
C3H4N2 |
2H-Imidazole |
1.470 |
4 |
5 |
C4H4N- |
pyrrolide anion |
1.417 |
2 |
4 |
|
|
1.417 |
3 |
5 |
|
|
1.434 |
4 |
5 |
C4H4N |
pyrrolide radical |
1.475 |
2 |
4 |
|
|
1.475 |
3 |
5 |
|
|
1.377 |
4 |
5 |
C3H4O2 |
Methyl glyoxal |
1.539 |
1 |
2 |
|
|
1.516 |
2 |
3 |
HOCH2COOH |
Hydroxyacetic acid |
1.522 |
1 |
2 |
CH3COCCH |
3-butyn-2-one |
1.520 |
1 |
2 |
|
|
1.483 |
2 |
4 |
|
|
1.232 |
4 |
5 |
C2H4O3 |
1,2,3-trioxolane |
1.562 |
4 |
5 |
HOCHCCHOH |
allenediol |
1.333 |
1 |
2 |
|
|
1.333 |
1 |
3 |
C4H4Se |
selenophene |
1.381 |
2 |
4 |
|
|
1.381 |
3 |
5 |
|
|
1.447 |
4 |
5 |
C5H5 |
cyclopentadienyl radical |
1.414 |
1 |
2 |
|
|
1.414 |
1 |
5 |
|
|
1.484 |
2 |
3 |
|
|
1.376 |
3 |
4 |
|
|
1.484 |
4 |
5 |
C5H5- |
cylopentadienyl anion |
1.428 |
1 |
2 |
|
|
1.428 |
1 |
4 |
|
|
1.428 |
2 |
3 |
|
|
1.428 |
3 |
5 |
|
|
1.428 |
4 |
5 |
CH3OCH2CN |
Methoxyacetonitrile |
1.499 |
3 |
4 |
CH2CClCHCH2 |
1,3-Butadiene, 2-chloro- |
1.357 |
1 |
2 |
|
|
1.477 |
2 |
3 |
|
|
1.356 |
3 |
4 |
C5H6 |
Propellane |
1.534 |
1 |
2 |
|
|
1.534 |
1 |
5 |
|
|
1.534 |
2 |
3 |
|
|
1.620 |
2 |
5 |
|
|
2.256 |
3 |
4 |
|
|
1.534 |
3 |
5 |
|
|
1.534 |
4 |
5 |
C4H6N+ |
pyrrole, protonated |
1.356 |
2 |
4 |
|
|
1.356 |
3 |
5 |
|
|
1.483 |
4 |
5 |
C4H6N+ |
pyrrole, beta-protonated |
1.497 |
2 |
4 |
|
|
1.359 |
3 |
5 |
|
|
1.511 |
4 |
5 |
C4H6N+ |
pyrrole, alpha-protonated |
1.504 |
2 |
4 |
|
|
1.457 |
3 |
5 |
|
|
1.371 |
4 |
5 |
CH3CH2COOH |
Propanoic Acid |
1.520 |
1 |
2 |
|
|
1.531 |
2 |
3 |
CH2CHOCHCH2 |
Vinyl ether |
1.352 |
2 |
4 |
|
|
1.348 |
3 |
5 |
HCOOC2H5 |
Ethyl formate |
1.521 |
1 |
2 |
CH2CHSCHCH2 |
Divinyl sulfide |
1.354 |
2 |
4 |
|
|
1.355 |
3 |
5 |
CH2FCH2CH2F |
1,3-difluoropropane |
1.525 |
1 |
2 |
|
|
1.525 |
1 |
3 |
C5H7 |
cyclopentenyl radical |
1.393 |
1 |
2 |
|
|
1.393 |
1 |
3 |
|
|
1.528 |
2 |
4 |
|
|
1.528 |
3 |
5 |
|
|
1.554 |
4 |
5 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
1.489 |
2 |
3 |
|
|
1.543 |
3 |
4 |
|
|
1.543 |
3 |
5 |
CH3CH2CH2CN |
Butanenitrile |
1.483 |
2 |
3 |
|
|
1.543 |
3 |
4 |
|
|
1.535 |
4 |
5 |
CH2ClCHCHCH3 |
2-Butene, 1-chloro- |
1.503 |
1 |
2 |
|
|
1.354 |
2 |
3 |
|
|
1.511 |
3 |
4 |
C5H8 |
Bicyclo[1.1.1]pentane |
1.568 |
1 |
2 |
|
|
1.568 |
1 |
3 |
|
|
1.568 |
1 |
4 |
|
|
1.568 |
2 |
5 |
|
|
1.568 |
3 |
5 |
|
|
1.568 |
4 |
5 |
C5H8 |
Ethenylcyclopropane |
1.490 |
1 |
2 |
|
|
1.529 |
1 |
4 |
|
|
1.529 |
1 |
5 |
|
|
1.354 |
2 |
3 |
|
|
1.517 |
4 |
5 |
C5H8 |
1,3-Pentadiene, (Z)- |
1.360 |
1 |
2 |
|
|
1.472 |
2 |
3 |
|
|
1.362 |
3 |
4 |
|
|
1.512 |
4 |
5 |
CH2CHCH2CH2CH3 |
1-pentene |
1.353 |
1 |
2 |
|
|
1.514 |
2 |
3 |
|
|
1.545 |
3 |
4 |
|
|
1.536 |
4 |
5 |
C4H10O |
1-Butanol |
1.527 |
1 |
2 |
|
|
1.536 |
2 |
3 |
|
|
1.537 |
3 |
4 |
C4H10O |
Methyl propyl ether |
1.526 |
3 |
4 |
|
|
1.536 |
4 |
5 |
C(CH3)3SH |
2-Propanethiol, 2-methyl- |
1.541 |
1 |
3 |
|
|
1.539 |
1 |
4 |
|
|
1.539 |
1 |
5 |
C4H9SH |
1-Butanethiol |
1.535 |
2 |
3 |
|
|
1.538 |
3 |
4 |
|
|
1.536 |
4 |
5 |
NH(C2H5)2 |
diethylamine |
1.531 |
2 |
4 |
|
|
1.531 |
3 |
5 |
C2O4-- |
oxalate anion |
1.571 |
1 |
2 |
C4F2 |
difluorobutadiyne |
1.395 |
1 |
2 |
|
|
1.224 |
1 |
3 |
|
|
1.224 |
2 |
4 |
CF2CCl2 |
difluorodichloroethylene |
1.348 |
1 |
2 |
ClCOClCO |
Oxalyl chloride |
1.562 |
1 |
2 |
C2ClF3 |
Ethene, chlorotrifluoro- |
1.344 |
1 |
2 |
CFClCFCl |
cis-1,2-dichloro-1,2-difluoroethylene |
1.351 |
1 |
2 |
CFClCClF |
trans-1,2-dichloro-1,2-difluoroethylene |
1.349 |
1 |
2 |
C2Br4 |
tetrabromoethene |
1.363 |
1 |
2 |
CF3CHO |
trifluoroacetaldehyde |
1.540 |
1 |
2 |
CCl3CHO |
trichloroacetaldehyde |
1.556 |
1 |
2 |
C6H2 |
hexatriyne |
1.240 |
1 |
2 |
|
|
1.388 |
1 |
3 |
|
|
1.388 |
2 |
4 |
|
|
1.236 |
3 |
5 |
|
|
1.236 |
4 |
6 |
C4H2N2 |
Fumaronitrile |
1.362 |
1 |
2 |
|
|
1.448 |
1 |
3 |
|
|
1.448 |
2 |
4 |
C2H2O4 |
Oxalic Acid |
1.545 |
1 |
2 |
C3H2O3 |
vinylene carbonate |
1.349 |
5 |
6 |
CF3COOH |
trifluoroacetic acid |
1.544 |
1 |
2 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
1.525 |
1 |
2 |
CF3CH2Cl |
2,2,2-Trifluoroethyl chloride |
1.522 |
1 |
2 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
1.535 |
1 |
2 |
CHFClCHFCl |
1,2-dichloro-1,2-difluoroethane RR |
1.534 |
1 |
2 |
CHFClCHClF |
ethane, 1,2-dichloro-1,2-difluoro- |
1.533 |
1 |
2 |
C4H3ClO |
Furan, 2-chloro |
1.374 |
1 |
2 |
|
|
1.452 |
2 |
3 |
|
|
1.374 |
3 |
4 |
C2H4CO3 |
Ethylene carbonate |
1.541 |
5 |
6 |
C2H4N2S2 |
Ethanedithioamide |
1.544 |
1 |
2 |
C6H5- |
phenyl anion |
1.443 |
1 |
2 |
|
|
1.443 |
1 |
3 |
|
|
1.419 |
2 |
4 |
|
|
1.419 |
3 |
5 |
|
|
1.413 |
4 |
6 |
|
|
1.413 |
5 |
6 |
C2H5NO3 |
Nitric acid, ethyl ester |
1.523 |
5 |
6 |
C6H6 |
Prismane |
1.540 |
1 |
2 |
|
|
1.540 |
1 |
3 |
|
|
1.571 |
1 |
4 |
|
|
1.540 |
2 |
3 |
|
|
1.571 |
2 |
6 |
|
|
1.571 |
3 |
5 |
|
|
1.540 |
4 |
5 |
|
|
1.540 |
4 |
6 |
|
|
1.540 |
5 |
6 |
C6H6 |
Benzvalene |
1.476 |
1 |
2 |
|
|
1.540 |
1 |
3 |
|
|
1.540 |
1 |
4 |
|
|
1.540 |
2 |
3 |
|
|
1.540 |
2 |
4 |
|
|
1.523 |
3 |
5 |
|
|
1.523 |
4 |
6 |
|
|
1.360 |
5 |
6 |
C6H6 |
Hexa-1,5-diene-3-yne |
1.237 |
1 |
2 |
|
|
1.443 |
1 |
3 |
|
|
1.443 |
2 |
4 |
|
|
1.360 |
3 |
5 |
|
|
1.360 |
4 |
6 |
C6H6 |
Trimethylenecycopropane |
1.466 |
1 |
2 |
|
|
1.466 |
1 |
3 |
|
|
1.353 |
1 |
4 |
|
|
1.466 |
2 |
3 |
|
|
1.353 |
2 |
5 |
|
|
1.353 |
3 |
6 |
C6H6 |
1,2,4,5-Hexatetraene |
1.481 |
1 |
2 |
|
|
1.336 |
1 |
3 |
|
|
1.336 |
2 |
4 |
|
|
1.329 |
3 |
5 |
|
|
1.329 |
4 |
6 |
C5H6N+ |
Pyridinium |
1.399 |
2 |
4 |
|
|
1.399 |
3 |
5 |
|
|
1.412 |
4 |
6 |
|
|
1.412 |
5 |
6 |
C4H6O2 |
γ–Butyrolactone |
1.535 |
1 |
2 |
|
|
1.535 |
2 |
3 |
|
|
1.540 |
3 |
4 |
C4H6O2 |
Crotonic Acid |
1.490 |
1 |
2 |
|
|
1.356 |
2 |
3 |
|
|
1.508 |
3 |
4 |
C5H6O |
Pentadienal |
1.484 |
1 |
3 |
|
|
1.363 |
3 |
4 |
|
|
1.468 |
4 |
5 |
|
|
1.359 |
5 |
6 |
C5H6O |
3-Methylfuran |
1.377 |
2 |
4 |
|
|
1.375 |
3 |
5 |
|
|
1.455 |
4 |
5 |
|
|
1.508 |
4 |
6 |
C6H7+ |
benzene, protonated |
1.483 |
1 |
2 |
|
|
1.483 |
1 |
3 |
|
|
1.386 |
2 |
4 |
|
|
1.386 |
3 |
5 |
|
|
1.426 |
4 |
6 |
|
|
1.426 |
5 |
6 |
C3H7ONO |
Propyl nitrite |
1.536 |
1 |
2 |
|
|
1.526 |
2 |
3 |
C5H8O |
Cyclopentanone |
1.543 |
2 |
3 |
|
|
1.543 |
2 |
4 |
|
|
1.542 |
3 |
5 |
|
|
1.542 |
4 |
6 |
|
|
1.550 |
5 |
6 |
C4H8O2 |
Ethyl acetate |
1.517 |
1 |
2 |
|
|
1.522 |
5 |
6 |
C5H8O |
Methyl cyclopropyl ketone |
1.523 |
2 |
3 |
|
|
1.506 |
2 |
4 |
|
|
1.532 |
4 |
5 |
|
|
1.532 |
4 |
6 |
|
|
1.505 |
5 |
6 |
C6H10 |
1,5-Hexadiene |
1.547 |
1 |
2 |
|
|
1.513 |
1 |
3 |
|
|
1.513 |
2 |
4 |
|
|
1.353 |
3 |
5 |
|
|
1.353 |
4 |
6 |
C6H10 |
3-Hexyne |
1.232 |
1 |
2 |
|
|
1.483 |
1 |
3 |
|
|
1.483 |
2 |
4 |
|
|
1.542 |
3 |
5 |
|
|
1.542 |
4 |
6 |
C5H10O |
2-methylbutyraldehyde |
1.527 |
1 |
2 |
|
|
1.547 |
2 |
3 |
|
|
1.534 |
2 |
5 |
|
|
1.537 |
3 |
4 |
C5H10O |
3-Pentanone |
1.531 |
2 |
3 |
|
|
1.531 |
2 |
4 |
|
|
1.532 |
3 |
5 |
|
|
1.532 |
4 |
6 |
C6H12 |
2,3-dimethylbut-1-ene |
1.356 |
1 |
2 |
|
|
1.528 |
2 |
3 |
|
|
1.519 |
2 |
4 |
|
|
1.543 |
3 |
5 |
|
|
1.543 |
3 |
6 |
C6H12 |
(Z)-hex-3-ene |
1.357 |
1 |
2 |
|
|
1.515 |
1 |
3 |
|
|
1.515 |
2 |
4 |
|
|
1.542 |
3 |
5 |
|
|
1.542 |
4 |
6 |
CF3COF |
trifluoroacetyl fluoride |
1.541 |
1 |
2 |
CF3COO- |
trifluoro acetate anion |
1.575 |
1 |
2 |
CH(CN)3 |
tricyanomethane |
1.491 |
1 |
3 |
|
|
1.491 |
1 |
4 |
|
|
1.491 |
1 |
5 |
HN=C=C(CN)2 |
Dicyanoketenimine |
1.354 |
1 |
2 |
|
|
1.448 |
1 |
4 |
|
|
1.448 |
1 |
5 |
CF3CHF2 |
pentafluoroethane |
1.533 |
1 |
2 |
C6H6O |
2,5-Cyclohexadienone |
1.494 |
1 |
3 |
|
|
1.494 |
1 |
4 |
|
|
1.510 |
2 |
5 |
|
|
1.510 |
2 |
6 |
|
|
1.359 |
3 |
5 |
|
|
1.359 |
4 |
6 |
C7H7+ |
cycloheptatrienyl cation |
1.412 |
1 |
2 |
|
|
1.412 |
1 |
7 |
|
|
1.412 |
2 |
3 |
|
|
1.412 |
3 |
4 |
|
|
1.412 |
4 |
5 |
|
|
1.412 |
5 |
6 |
|
|
1.412 |
6 |
7 |
C5H8O2 |
Acetylacetone |
1.541 |
1 |
2 |
|
|
1.541 |
1 |
3 |
|
|
1.521 |
2 |
4 |
|
|
1.521 |
3 |
5 |
C4F4 |
tetrafluorcyclobutadiene |
1.565 |
1 |
2 |
|
|
1.355 |
1 |
4 |
|
|
1.355 |
2 |
3 |
|
|
1.565 |
3 |
4 |
CF2ClCF2Cl |
1,2-Dichloro-1,1,2,2-tetrafluoroethane |
1.555 |
1 |
2 |
CF3CF2Cl |
pentafluorochloroethane |
1.548 |
1 |
2 |
C6H4F2 |
1,4-difluorobenzene |
1.403 |
1 |
3 |
|
|
1.403 |
1 |
4 |
|
|
1.403 |
2 |
5 |
|
|
1.403 |
2 |
6 |
|
|
1.409 |
3 |
6 |
|
|
1.409 |
4 |
5 |
C6H4Cl2 |
1,2-dichlorobenzene |
1.414 |
1 |
2 |
|
|
1.411 |
1 |
3 |
|
|
1.411 |
2 |
4 |
|
|
1.407 |
3 |
5 |
|
|
1.407 |
4 |
6 |
|
|
1.410 |
5 |
6 |
C6H4Cl2 |
1,4-dichlorobenzene |
1.408 |
1 |
3 |
|
|
1.408 |
1 |
4 |
|
|
1.408 |
2 |
5 |
|
|
1.408 |
2 |
6 |
|
|
1.409 |
3 |
6 |
|
|
1.409 |
4 |
5 |
C6H5NO |
nitrosobenzene |
1.412 |
1 |
2 |
|
|
1.407 |
1 |
6 |
|
|
1.405 |
2 |
3 |
|
|
1.416 |
3 |
4 |
|
|
1.410 |
4 |
5 |
|
|
1.410 |
5 |
6 |
C6H5CHO |
benzaldehyde |
1.415 |
1 |
2 |
|
|
1.411 |
1 |
6 |
|
|
1.497 |
1 |
7 |
|
|
1.406 |
2 |
3 |
|
|
1.414 |
3 |
4 |
|
|
1.410 |
4 |
5 |
|
|
1.410 |
5 |
6 |
C(CN)4 |
tetracyanomethane |
1.499 |
1 |
2 |
|
|
1.499 |
1 |
3 |
|
|
1.499 |
1 |
4 |
|
|
1.499 |
1 |
5 |
C3F6 |
hexafluoropropene |
1.345 |
1 |
2 |
|
|
1.505 |
2 |
3 |
C9H20 |
Nonane |
1.537 |
1 |
2 |
|
|
1.537 |
1 |
3 |
|
|
1.537 |
2 |
4 |
|
|
1.537 |
3 |
5 |
|
|
1.537 |
4 |
6 |
|
|
1.537 |
5 |
7 |
|
|
1.537 |
6 |
8 |
|
|
1.537 |
7 |
9 |
C6N4 |
Tetracyanoethylene |
1.379 |
1 |
2 |
|
|
1.450 |
1 |
3 |
|
|
1.450 |
1 |
4 |
|
|
1.450 |
2 |
5 |
|
|
1.450 |
2 |
6 |
C4F6 |
perfluorobutadiene |
1.351 |
1 |
2 |
|
|
1.466 |
2 |
3 |
|
|
1.351 |
3 |
4 |
C10H8 |
naphthalene |
1.390 |
1 |
2 |
|
|
1.436 |
1 |
9 |
|
|
1.432 |
2 |
3 |
|
|
1.390 |
3 |
4 |
|
|
1.436 |
4 |
10 |
|
|
1.390 |
5 |
6 |
|
|
1.436 |
5 |
10 |
|
|
1.432 |
6 |
7 |
|
|
1.390 |
7 |
8 |
|
|
1.436 |
8 |
9 |
|
|
1.438 |
9 |
10 |
C12H8 |
biphenylene |
1.525 |
1 |
2 |
|
|
1.440 |
1 |
3 |
|
|
1.388 |
1 |
5 |
|
|
1.440 |
2 |
4 |
|
|
1.388 |
2 |
9 |
|
|
1.525 |
3 |
4 |
|
|
1.388 |
3 |
8 |
|
|
1.388 |
4 |
12 |
|
|
1.435 |
5 |
6 |
|
|
1.405 |
6 |
7 |
|
|
1.435 |
7 |
8 |
|
|
1.435 |
9 |
10 |
|
|
1.405 |
10 |
11 |
|
|
1.435 |
11 |
12 |