Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
C2 |
Carbon diatomic |
1.286 |
1 |
2 |
C2+ |
carbon diatomic cation |
1.452 |
1 |
2 |
C2H- |
Ethynyl anion |
1.276 |
1 |
2 |
C2H |
Ethynyl radical |
1.196 |
1 |
2 |
C2H+ |
Ethynyl cation |
1.254 |
1 |
2 |
C2H2 |
Acetylene |
1.222 |
1 |
2 |
C2H2+ |
acetylene cation |
1.270 |
1 |
2 |
CCH2 |
vinylidene |
1.323 |
1 |
2 |
C2H3- |
vinyl anion |
1.379 |
1 |
2 |
C2H3 |
vinyl |
1.301 |
1 |
2 |
C2H3+ |
vinyl cation |
1.272 |
2 |
3 |
C2H4- |
Ethylene anion |
1.476 |
1 |
2 |
C2H4 |
Ethylene |
1.346 |
1 |
2 |
C2H4+ |
Ethylene cation |
1.421 |
1 |
2 |
C2H5- |
Ethyl anion |
1.578 |
1 |
2 |
C2H5+ |
Ethyl cation |
1.402 |
2 |
3 |
C2H6 |
Ethane |
1.558 |
1 |
2 |
C2H6+ |
ethane cation |
1.454 |
1 |
2 |
C3 |
carbon trimer |
1.327 |
1 |
2 |
|
|
1.327 |
1 |
3 |
CCO |
Dicarbon monoxide |
1.399 |
1 |
2 |
HCCN |
cyanomethylene |
1.356 |
1 |
2 |
HCCO |
ketenyl radical |
1.264 |
1 |
2 |
HCCF |
Fluoroacetylene |
1.213 |
1 |
2 |
HCCF+ |
fluoroacetylene cation |
1.250 |
1 |
2 |
HCCCl |
Chloroacetylene |
1.217 |
1 |
2 |
HCCBr |
bromoacetylene |
1.218 |
1 |
2 |
C2H2O |
Oxirene |
1.291 |
2 |
3 |
CH2CO |
Ketene |
1.325 |
1 |
2 |
HCCOH |
ethynol |
1.219 |
1 |
2 |
CH2CS |
Thioketene |
1.320 |
1 |
2 |
C3H3- |
Propargyl anion |
1.369 |
1 |
2 |
|
|
1.294 |
2 |
3 |
C3H3+ |
Propargyl cation |
1.364 |
1 |
2 |
|
|
1.244 |
2 |
3 |
C3H3 |
cyclopropenyl radical |
1.514 |
1 |
3 |
|
|
1.514 |
1 |
4 |
|
|
1.334 |
3 |
4 |
C3H3+ |
cyclopropenyl cation |
1.394 |
1 |
2 |
|
|
1.394 |
1 |
3 |
|
|
1.394 |
2 |
3 |
CH3CN- |
acetonitrile anion |
1.439 |
1 |
2 |
CH3CN |
Acetonitrile |
1.478 |
1 |
2 |
CH3CN+ |
Acetonitrile cation |
1.420 |
1 |
2 |
CHNCH2 |
2H-Azirine |
1.514 |
2 |
3 |
HCNCH2+ |
2H-Azirine cation |
2.543 |
2 |
3 |
CHNHCH |
1H-Azirine |
1.301 |
2 |
3 |
HCCNH2 |
Ethynamine |
1.224 |
1 |
2 |
CH3CO |
Acetyl radical |
1.569 |
1 |
2 |
CH3CO+ |
acetyl cation |
1.463 |
1 |
2 |
CH2CHO |
Vinyloxy radical |
1.423 |
1 |
3 |
CH2COH+ |
ketene, protonated |
1.294 |
1 |
2 |
C2H3Br |
vinyl bromide |
1.337 |
1 |
2 |
C2H3I |
Vinyl iodide |
1.340 |
1 |
2 |
CH3CCH |
propyne |
1.488 |
1 |
2 |
|
|
1.223 |
2 |
3 |
C3H4 |
cyclopropene |
1.557 |
1 |
2 |
|
|
1.557 |
1 |
3 |
|
|
1.317 |
2 |
3 |
CH3CHN |
methylmethaniminyl radical |
1.539 |
1 |
2 |
CH2CHNH |
vinylazine |
1.397 |
1 |
2 |
CH3CHO |
Acetaldehyde |
1.533 |
1 |
2 |
CH3CHO+ |
acetaldehyde cation |
1.529 |
1 |
2 |
C2H4O |
Ethylene oxide |
1.501 |
2 |
3 |
C2H4O+ |
ethylene oxide cation |
1.487 |
2 |
3 |
CH2CHOH |
ethenol |
1.345 |
1 |
2 |
C2H4S |
Thiirane |
1.496 |
2 |
3 |
CH2CH2Cl |
2-chloroethyl radical |
1.469 |
1 |
2 |
C3H5 |
Allyl radical |
1.390 |
1 |
3 |
|
|
1.390 |
1 |
4 |
C3H5+ |
Allyl cation |
1.397 |
1 |
3 |
|
|
1.397 |
1 |
4 |
CH3CHCH |
1-propenyl radical |
1.302 |
1 |
2 |
|
|
1.533 |
1 |
3 |
CH2CHNH2 |
aminoethene |
1.352 |
1 |
2 |
CH3CHNH |
ethanimine |
1.523 |
1 |
2 |
CH3CH2O |
Ethoxy radical |
1.545 |
1 |
2 |
CH3CHOH |
1-hydroxy-ethyl radical |
1.511 |
1 |
2 |
CH3CHOH+ |
acetaldehyde, protonated |
1.478 |
1 |
2 |
CH2CH2OH |
2-hydroxy ethyl radical |
1.509 |
2 |
3 |
C2H5F |
fluoroethane |
1.538 |
1 |
2 |
C2H5Br |
Ethyl bromide |
1.540 |
1 |
2 |
C2H5I |
Ethyl iodide |
1.546 |
1 |
2 |
C3H6 |
Cyclopropane |
1.539 |
1 |
2 |
|
|
1.539 |
1 |
3 |
|
|
1.539 |
2 |
3 |
CH2CHCH3 |
Propene |
1.528 |
1 |
2 |
|
|
1.346 |
2 |
3 |
CH3CH2OH |
Ethanol |
1.541 |
1 |
2 |
CH3CH2SH |
ethanethiol |
1.545 |
1 |
2 |
CH3CHCH3 |
Isopropyl radical |
1.518 |
1 |
2 |
|
|
1.518 |
1 |
3 |
CH3CHCH3+ |
Isopropyl cation |
1.460 |
1 |
3 |
|
|
1.460 |
1 |
4 |
C3H7 |
n-Propyl radical |
1.517 |
1 |
2 |
|
|
1.562 |
2 |
3 |
CH3CH2NH2 |
Ethylamine |
1.559 |
2 |
3 |
C3H8 |
Propane |
1.556 |
1 |
2 |
|
|
1.556 |
1 |
3 |
CH3CH2NH3+ |
ethylamine, protonated |
1.543 |
2 |
3 |
C4 |
Carbon tetramer |
1.297 |
1 |
2 |
|
|
1.337 |
1 |
3 |
|
|
1.337 |
2 |
4 |
C2N2 |
Cyanogen |
1.385 |
1 |
2 |
C3O |
Tricarbon monoxide |
1.311 |
1 |
2 |
C2F2 |
difluoroacetylene |
1.202 |
1 |
2 |
C2Cl2 |
dichloroacetylene |
1.212 |
1 |
2 |
C4H2 |
Diacetylene |
1.387 |
1 |
2 |
|
|
1.228 |
1 |
3 |
|
|
1.228 |
2 |
4 |
HNCCNH |
Ethenediimine |
1.307 |
1 |
2 |
C3H2O |
Propadienal |
1.339 |
1 |
2 |
|
|
1.304 |
2 |
3 |
C2H2F2 |
Ethene, 1,2-difluoro-, (Z)- |
1.336 |
1 |
2 |
C2H2F2 |
Ethene, 1,2-difluoro-, (E)- |
1.335 |
1 |
2 |
CHFCHClz |
(Z)-1-Chloro-2-fluoroethene |
1.332 |
1 |
2 |
CHFCHCl |
(E)-1-chloro-2-fluoroethene |
1.334 |
1 |
2 |
C2H2ClF |
1-chloro-1-fluoroethylene |
1.330 |
1 |
2 |
C3H3N+ |
acrylonitrile cation |
1.395 |
1 |
3 |
|
|
1.424 |
3 |
5 |
HOCH2CN |
cyanomethanol |
1.490 |
1 |
2 |
CH2ClCHO |
chloroacetaldehyde |
1.535 |
1 |
2 |
C4H4 |
cyclobutadiene |
1.631 |
1 |
2 |
|
|
1.363 |
1 |
3 |
|
|
1.363 |
2 |
4 |
|
|
1.631 |
3 |
4 |
H2CCCCH2 |
Butatriene |
1.280 |
1 |
2 |
|
|
1.335 |
1 |
3 |
|
|
1.335 |
2 |
4 |
NH2CH2CN |
Aminoacetonitrile |
1.497 |
2 |
3 |
NH2CCNH2 |
Diaminoacetylene |
1.226 |
1 |
2 |
CH2CHCHO |
Acrolein |
1.496 |
1 |
2 |
|
|
1.349 |
2 |
3 |
CHOCH2OH |
hydroxy acetaldehyde |
1.538 |
1 |
2 |
C2H4F2 |
1,2-difluoroethane |
1.535 |
1 |
2 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
1.522 |
1 |
2 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
1.533 |
1 |
2 |
CH2BrCH2Br |
Ethane, 1,2-dibromo- |
1.525 |
1 |
2 |
CH3CHNOH |
Acetaldoxime |
1.520 |
1 |
2 |
CH3COCH2 |
Acetonyl radical |
1.455 |
1 |
3 |
|
|
1.544 |
1 |
4 |
C2H5OO |
ethylperoxy radical |
1.538 |
1 |
2 |
CH3C(OH)=NH |
Ethaninidic acid |
1.524 |
1 |
2 |
CH3CSNH2 |
Ethanethioamide |
1.531 |
1 |
3 |
CH2FCH2OH |
2-fluoroethanol |
1.534 |
1 |
2 |
CH2CHCH2F |
Allyl Fluoride |
1.521 |
1 |
2 |
|
|
1.343 |
2 |
3 |
C3H5Cl |
1-Propene, 3-chloro- |
1.347 |
1 |
2 |
|
|
1.504 |
2 |
3 |
CH2ClCH2OH |
2-Chloroethanol |
1.532 |
1 |
2 |
C3H5Cl |
1-chloro-1-propene(Z) |
1.336 |
1 |
2 |
|
|
1.522 |
2 |
3 |
C3H5Cl |
1-chloro-1-propene(E) |
1.335 |
1 |
2 |
|
|
1.528 |
2 |
3 |
CHCCH2CH3 |
1-Butyne |
1.224 |
1 |
2 |
|
|
1.489 |
2 |
3 |
|
|
1.563 |
3 |
4 |
C4H6 |
Bicyclo[1.1.0]butane |
1.536 |
1 |
2 |
|
|
1.538 |
1 |
3 |
|
|
1.538 |
1 |
4 |
|
|
1.538 |
2 |
3 |
|
|
1.538 |
2 |
4 |
H2NCHCHNH2 |
diaminoethylene |
1.352 |
1 |
2 |
CH3COCH3- |
acetone anion |
1.561 |
1 |
3 |
|
|
1.561 |
1 |
4 |
CH3CH2CHO |
Propanal |
1.550 |
1 |
2 |
|
|
1.533 |
2 |
3 |
C3H6O |
Oxetane |
1.574 |
2 |
3 |
|
|
1.574 |
2 |
4 |
C3H5OH |
Cyclopropanol |
1.519 |
1 |
2 |
|
|
1.534 |
1 |
3 |
|
|
1.548 |
2 |
3 |
C3H6O |
Acetone enol |
1.519 |
1 |
2 |
|
|
1.347 |
2 |
3 |
CH3CSCH3 |
Thioacetone |
1.523 |
1 |
3 |
|
|
1.523 |
1 |
4 |
CH2ClCH2OH2+ |
2-chloroethanol, protonated |
1.529 |
1 |
2 |
CH3CHCHCH2 |
methylallyl radical |
1.391 |
1 |
2 |
|
|
1.389 |
2 |
3 |
|
|
1.521 |
3 |
4 |
HOCH2CH2NH2 |
monoethanolamine |
1.552 |
2 |
3 |
CH3CHFCH3 |
2-Fluoropropane |
1.539 |
1 |
4 |
|
|
1.539 |
1 |
5 |
CH2FCH2CH3 |
1-Fluoropropane |
1.538 |
1 |
2 |
|
|
1.554 |
2 |
3 |
CH3CHClCH3 |
Propane, 2-chloro- |
1.537 |
2 |
3 |
|
|
1.537 |
2 |
4 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
1.537 |
1 |
2 |
|
|
1.554 |
2 |
3 |
CH3CHBrCH3 |
i-propyl bromide |
1.541 |
1 |
4 |
|
|
1.541 |
1 |
5 |
CH3CH2CH2Br |
n-propyl bromide |
1.540 |
1 |
2 |
|
|
1.557 |
2 |
3 |
CH2CHCH2CH3 |
1-Butene |
1.562 |
1 |
2 |
|
|
1.527 |
2 |
3 |
|
|
1.347 |
3 |
4 |
CH3CHCHCH3 |
2-Butene, (Z)- |
1.350 |
1 |
2 |
|
|
1.529 |
1 |
3 |
|
|
1.529 |
2 |
4 |
C4H8 |
methylcyclopropane |
1.529 |
1 |
2 |
|
|
1.089 |
1 |
3 |
|
|
1.537 |
1 |
4 |
CH3CHCHCH3 |
2-Butene, (E)- |
1.347 |
1 |
2 |
|
|
1.527 |
1 |
3 |
|
|
1.527 |
2 |
4 |
C4H8 |
cyclobutane |
1.590 |
1 |
3 |
|
|
1.590 |
1 |
4 |
|
|
1.590 |
2 |
3 |
|
|
1.590 |
2 |
4 |
C2H8N2 |
Ethylenediamine |
1.560 |
1 |
2 |
CH3CHOHCH3 |
Isopropyl alcohol |
1.547 |
1 |
2 |
|
|
1.541 |
1 |
3 |
CH3OC2H5 |
Ethane, methoxy- |
1.541 |
3 |
4 |
NH2CH2CH2CH3 |
1-Propanamine |
1.556 |
1 |
2 |
|
|
1.558 |
2 |
3 |
CH3CH2CH2CH3 |
Butane |
1.555 |
1 |
2 |
|
|
1.556 |
1 |
3 |
|
|
1.556 |
2 |
4 |
C3H7NH3+ |
n-propylamine, protonated |
1.561 |
1 |
2 |
|
|
1.544 |
2 |
3 |
C3O2 |
Carbon suboxide |
1.282 |
1 |
2 |
|
|
1.282 |
1 |
3 |
C2HF3 |
Trifluoroethylene |
1.333 |
1 |
2 |
C3H2N2 |
Malononitrile |
1.484 |
1 |
2 |
|
|
1.484 |
1 |
3 |
CHOCOOH |
oxo acetic acid |
1.548 |
1 |
2 |
C3H2O2 |
Propiolic acid |
1.461 |
1 |
2 |
|
|
1.222 |
2 |
3 |
CHCl2CHO |
dichloroacetaldehyde |
1.537 |
1 |
2 |
CH2ClCCCl |
1,3-dichloropropyne |
1.217 |
1 |
2 |
|
|
1.460 |
2 |
3 |
CHCl2CCH |
3,3-dichloropropyne |
1.222 |
1 |
2 |
|
|
1.447 |
2 |
3 |
C2H2N2O |
Furazan |
1.437 |
4 |
5 |
C3H3N2- |
imidizolyl anion |
1.406 |
4 |
5 |
C3H3N2 |
imidazolyl radical |
1.486 |
4 |
5 |
C3H3NO |
Oxazole |
1.366 |
4 |
5 |
C3H3NS |
Thiazole |
1.367 |
3 |
5 |
CHF2CH2F |
Ethane, 1,1,2-trifluoro |
1.523 |
1 |
2 |
CH3CF2Cl |
1-Chloro-1,1-Difluoroethane |
1.512 |
1 |
2 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
1.518 |
1 |
2 |
CH3CBr3 |
1,1,1-tribromoethane |
1.533 |
1 |
2 |
C5H4 |
pentatetraene |
1.290 |
1 |
2 |
|
|
1.290 |
1 |
3 |
|
|
1.332 |
2 |
4 |
|
|
1.332 |
3 |
5 |
C3H4N2 |
1H-Imidazole |
1.385 |
3 |
5 |
C3H4N2 |
4H-Imidazole |
1.539 |
4 |
5 |
C3H4N2 |
2H-Imidazole |
1.500 |
4 |
5 |
C4H4N- |
pyrrolide anion |
1.419 |
2 |
4 |
|
|
1.419 |
3 |
5 |
|
|
1.441 |
4 |
5 |
C3H4O2 |
Methyl glyoxal |
1.543 |
1 |
2 |
|
|
1.525 |
2 |
3 |
HOCH2COOH |
Hydroxyacetic acid |
1.532 |
1 |
2 |
CH3COCCH |
3-butyn-2-one |
1.532 |
1 |
2 |
|
|
1.481 |
2 |
4 |
|
|
1.225 |
4 |
5 |
C2H4O3 |
1,2,3-trioxolane |
1.577 |
4 |
5 |
C3H4O2 |
propenalol |
1.458 |
1 |
2 |
|
|
1.371 |
1 |
3 |
HOCHCCHOH |
allenediol |
1.323 |
1 |
2 |
|
|
1.323 |
1 |
3 |
C4H4Se |
selenophene |
1.371 |
2 |
4 |
|
|
1.371 |
3 |
5 |
|
|
1.457 |
4 |
5 |
C5H5 |
cyclopentadienyl radical |
1.407 |
1 |
2 |
|
|
1.407 |
1 |
5 |
|
|
1.500 |
2 |
3 |
|
|
1.377 |
3 |
4 |
|
|
1.500 |
4 |
5 |
C5H5- |
cylopentadienyl anion |
1.434 |
1 |
2 |
|
|
1.434 |
1 |
4 |
|
|
1.434 |
2 |
3 |
|
|
1.434 |
3 |
5 |
|
|
1.434 |
4 |
5 |
C4H5N |
Pyrrole |
1.393 |
3 |
5 |
|
|
1.393 |
4 |
6 |
|
|
1.449 |
5 |
6 |
H2NCH2COOH |
Glycine |
1.536 |
1 |
4 |
CH3OCH2CN |
Methoxyacetonitrile |
1.491 |
3 |
4 |
C5H6 |
Propellane |
1.579 |
1 |
2 |
|
|
1.579 |
1 |
5 |
|
|
1.579 |
2 |
3 |
|
|
1.734 |
2 |
5 |
|
|
2.285 |
3 |
4 |
|
|
1.579 |
3 |
5 |
|
|
1.579 |
4 |
5 |
C4H6N+ |
pyrrole, protonated |
1.350 |
2 |
4 |
|
|
1.350 |
3 |
5 |
|
|
1.503 |
4 |
5 |
C4H6N+ |
pyrrole, beta-protonated |
1.516 |
2 |
4 |
|
|
1.354 |
3 |
5 |
|
|
1.533 |
4 |
5 |
C4H6N+ |
pyrrole, alpha-protonated |
1.524 |
2 |
4 |
|
|
1.472 |
3 |
5 |
|
|
1.367 |
4 |
5 |
CH3COOCH3 |
methyl acetate |
1.528 |
1 |
2 |
HCOOC2H5 |
Ethyl formate |
1.537 |
1 |
2 |
C4H6O |
cis-2-butenal |
1.499 |
1 |
2 |
|
|
1.350 |
2 |
3 |
|
|
1.520 |
3 |
4 |
CH2CHSCHCH2 |
Divinyl sulfide |
1.342 |
2 |
4 |
|
|
1.342 |
3 |
5 |
C5H7 |
cyclopentenyl radical |
1.383 |
1 |
2 |
|
|
1.383 |
1 |
3 |
|
|
1.549 |
2 |
4 |
|
|
1.549 |
3 |
5 |
|
|
1.581 |
4 |
5 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
1.484 |
2 |
3 |
|
|
1.561 |
3 |
4 |
|
|
1.561 |
3 |
5 |
CH3CH2CH2CN |
Butanenitrile |
1.480 |
2 |
3 |
|
|
1.564 |
3 |
4 |
|
|
1.555 |
4 |
5 |
CH2ClCHCHCH3 |
2-Butene, 1-chloro- |
1.501 |
1 |
2 |
|
|
1.348 |
2 |
3 |
|
|
1.525 |
3 |
4 |
C5H8 |
Bicyclo[1.1.1]pentane |
1.600 |
1 |
2 |
|
|
1.600 |
1 |
3 |
|
|
1.600 |
1 |
4 |
|
|
1.600 |
2 |
5 |
|
|
1.600 |
3 |
5 |
|
|
1.600 |
4 |
5 |
C5H8 |
1,4-Pentadiene |
1.532 |
1 |
2 |
|
|
1.532 |
1 |
3 |
|
|
1.346 |
2 |
4 |
|
|
1.346 |
3 |
5 |
C5H8 |
1-pentyne |
1.224 |
1 |
2 |
|
|
1.488 |
2 |
3 |
|
|
1.564 |
3 |
4 |
|
|
1.556 |
4 |
5 |
C5H8 |
Ethenylcyclopropane |
1.492 |
1 |
2 |
|
|
1.547 |
1 |
4 |
|
|
1.547 |
1 |
5 |
|
|
1.348 |
2 |
3 |
|
|
1.536 |
4 |
5 |
C5H8 |
1,3-Pentadiene, (Z)- |
1.354 |
1 |
2 |
|
|
1.480 |
2 |
3 |
|
|
1.356 |
3 |
4 |
|
|
1.528 |
4 |
5 |
C4H8O |
Cyclobutanol |
1.588 |
1 |
2 |
|
|
1.588 |
1 |
3 |
|
|
1.588 |
2 |
4 |
|
|
1.588 |
3 |
4 |
CH2CHCH2CH2CH3 |
1-pentene |
1.347 |
1 |
2 |
|
|
1.526 |
2 |
3 |
|
|
1.564 |
3 |
4 |
|
|
1.555 |
4 |
5 |
C4H10O |
1-Butanol |
1.540 |
1 |
2 |
|
|
1.553 |
2 |
3 |
|
|
1.556 |
3 |
4 |
C4H10O |
1-Propanol, 2-methyl- |
1.550 |
1 |
2 |
|
|
1.552 |
1 |
3 |
|
|
1.553 |
1 |
4 |
C4H10O |
Methyl propyl ether |
1.541 |
3 |
4 |
|
|
1.555 |
4 |
5 |
C(CH3)3SH |
2-Propanethiol, 2-methyl- |
1.549 |
1 |
3 |
|
|
1.546 |
1 |
4 |
|
|
1.546 |
1 |
5 |
C4H9SH |
1-Butanethiol |
1.545 |
2 |
3 |
|
|
1.556 |
3 |
4 |
|
|
1.556 |
4 |
5 |
C(NH2)H2CH2CH2CH3 |
1-Butanamine |
1.558 |
2 |
3 |
|
|
1.555 |
3 |
4 |
|
|
1.557 |
4 |
5 |
NH(C2H5)2 |
diethylamine |
1.550 |
2 |
4 |
|
|
1.550 |
3 |
5 |
C4F2 |
difluorobutadiyne |
1.379 |
1 |
2 |
|
|
1.217 |
1 |
3 |
|
|
1.217 |
2 |
4 |
CF2CCl2 |
difluorodichloroethylene |
1.331 |
1 |
2 |
ClCOClCO |
Oxalyl chloride |
1.557 |
1 |
2 |
C2ClF3 |
Ethene, chlorotrifluoro- |
1.332 |
1 |
2 |
CFClCFCl |
cis-1,2-dichloro-1,2-difluoroethylene |
1.335 |
1 |
2 |
CFClCClF |
trans-1,2-dichloro-1,2-difluoroethylene |
1.330 |
1 |
2 |
C2Br4 |
tetrabromoethene |
1.337 |
1 |
2 |
CF3CHO |
trifluoroacetaldehyde |
1.539 |
1 |
2 |
CCl3CHO |
trichloroacetaldehyde |
1.553 |
1 |
2 |
C6H2 |
hexatriyne |
1.234 |
1 |
2 |
|
|
1.379 |
1 |
3 |
|
|
1.379 |
2 |
4 |
|
|
1.230 |
3 |
5 |
|
|
1.230 |
4 |
6 |
C2H2N4 |
sym-tetrazine |
2.619 |
1 |
2 |
C4H2N2 |
Fumaronitrile |
1.358 |
1 |
2 |
|
|
1.440 |
1 |
3 |
|
|
1.440 |
2 |
4 |
C2H2O4 |
Oxalic Acid |
1.556 |
1 |
2 |
CF3COOH |
trifluoroacetic acid |
1.539 |
1 |
2 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
1.522 |
1 |
2 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
1.517 |
1 |
2 |
CF3CH2Cl |
2,2,2-Trifluoroethyl chloride |
1.516 |
1 |
2 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
1.531 |
1 |
2 |
CHFClCHFCl |
1,2-dichloro-1,2-difluoroethane RR |
1.528 |
1 |
2 |
CHFClCHClF |
ethane, 1,2-dichloro-1,2-difluoro- |
1.522 |
1 |
2 |
C4H3ClO |
Furan, 2-chloro |
1.366 |
1 |
2 |
|
|
1.465 |
2 |
3 |
|
|
1.373 |
3 |
4 |
C6H4 |
Benzyne |
1.277 |
1 |
2 |
|
|
1.409 |
1 |
3 |
|
|
1.409 |
2 |
4 |
|
|
1.425 |
3 |
5 |
|
|
1.425 |
4 |
6 |
|
|
1.427 |
5 |
6 |
C4H4N2 |
Pyrazine |
1.405 |
3 |
6 |
|
|
1.405 |
4 |
5 |
C6H5- |
phenyl anion |
1.454 |
1 |
2 |
|
|
1.454 |
1 |
3 |
|
|
1.419 |
2 |
4 |
|
|
1.419 |
3 |
5 |
|
|
1.414 |
4 |
6 |
|
|
1.414 |
5 |
6 |
C2H5NO3 |
Nitric acid, ethyl ester |
1.543 |
5 |
6 |
C6H6 |
Prismane |
1.573 |
1 |
2 |
|
|
1.573 |
1 |
3 |
|
|
1.597 |
1 |
4 |
|
|
1.573 |
2 |
3 |
|
|
1.597 |
2 |
6 |
|
|
1.597 |
3 |
5 |
|
|
1.573 |
4 |
5 |
|
|
1.573 |
4 |
6 |
|
|
1.573 |
5 |
6 |
C6H6 |
Benzvalene |
1.502 |
1 |
2 |
|
|
1.572 |
1 |
3 |
|
|
1.572 |
1 |
4 |
|
|
1.572 |
2 |
3 |
|
|
1.572 |
2 |
4 |
|
|
1.533 |
3 |
5 |
|
|
1.533 |
4 |
6 |
|
|
1.355 |
5 |
6 |
C6H6 |
Hexa-1,5-diene-3-yne |
1.230 |
1 |
2 |
|
|
1.445 |
1 |
3 |
|
|
1.445 |
2 |
4 |
|
|
1.355 |
3 |
5 |
|
|
1.355 |
4 |
6 |
C6H6 |
Trimethylenecycopropane |
1.480 |
1 |
2 |
|
|
1.480 |
1 |
3 |
|
|
1.342 |
1 |
4 |
|
|
1.480 |
2 |
3 |
|
|
1.342 |
2 |
5 |
|
|
1.342 |
3 |
6 |
C6H6 |
1,2,4,5-Hexatetraene |
1.490 |
1 |
2 |
|
|
1.328 |
1 |
3 |
|
|
1.328 |
2 |
4 |
|
|
1.321 |
3 |
5 |
|
|
1.321 |
4 |
6 |
C6H6 |
Fulvene |
1.354 |
1 |
2 |
|
|
1.505 |
1 |
3 |
|
|
1.505 |
1 |
4 |
|
|
1.368 |
3 |
5 |
|
|
1.368 |
4 |
6 |
|
|
1.512 |
5 |
6 |
C5H6N+ |
Pyridinium |
1.399 |
2 |
4 |
|
|
1.399 |
3 |
5 |
|
|
1.413 |
4 |
6 |
|
|
1.413 |
5 |
6 |
C4H6O2 |
Crotonic Acid |
1.490 |
1 |
2 |
|
|
1.347 |
2 |
3 |
|
|
1.522 |
3 |
4 |
C4H6O2 |
2,3-Butanedione |
1.553 |
1 |
2 |
|
|
1.527 |
1 |
3 |
|
|
1.527 |
2 |
4 |
C5H6O |
Pentadienal |
1.489 |
1 |
3 |
|
|
1.357 |
3 |
4 |
|
|
1.474 |
4 |
5 |
|
|
1.354 |
5 |
6 |
C5H6O |
3-Methylfuran |
1.373 |
2 |
4 |
|
|
1.372 |
3 |
5 |
|
|
1.468 |
4 |
5 |
|
|
1.519 |
4 |
6 |
C6H7+ |
benzene, protonated |
1.495 |
1 |
2 |
|
|
1.495 |
1 |
3 |
|
|
1.386 |
2 |
4 |
|
|
1.386 |
3 |
5 |
|
|
1.427 |
4 |
6 |
|
|
1.427 |
5 |
6 |
C3H7ONO |
Propyl nitrite |
1.556 |
1 |
2 |
|
|
1.542 |
2 |
3 |
C4H7NO |
Ethoxyacetonitrile |
1.540 |
1 |
2 |
|
|
1.480 |
4 |
5 |
C5H8O |
Cyclopentanone |
1.563 |
2 |
3 |
|
|
1.563 |
2 |
4 |
|
|
1.557 |
3 |
5 |
|
|
1.557 |
4 |
6 |
|
|
1.571 |
5 |
6 |
C4H8O2 |
Ethyl acetate |
1.529 |
1 |
2 |
|
|
1.538 |
5 |
6 |
C5H8O |
Methyl cyclopropyl ketone |
1.537 |
2 |
3 |
|
|
1.503 |
2 |
4 |
|
|
1.549 |
4 |
5 |
|
|
1.549 |
4 |
6 |
|
|
1.523 |
5 |
6 |
C6H10 |
3-Hexyne |
1.225 |
1 |
2 |
|
|
1.490 |
1 |
3 |
|
|
1.490 |
2 |
4 |
|
|
1.563 |
3 |
5 |
|
|
1.563 |
4 |
6 |
C5H10O |
2-methylbutyraldehyde |
1.536 |
1 |
2 |
|
|
1.562 |
2 |
3 |
|
|
1.548 |
2 |
5 |
|
|
1.556 |
3 |
4 |
C5H10O |
3-Pentanone |
1.542 |
2 |
3 |
|
|
1.542 |
2 |
4 |
|
|
1.550 |
3 |
5 |
|
|
1.550 |
4 |
6 |
C6H12 |
Cyclohexane |
1.558 |
1 |
5 |
|
|
1.558 |
1 |
6 |
|
|
1.558 |
2 |
4 |
|
|
1.558 |
2 |
5 |
|
|
1.558 |
3 |
4 |
|
|
1.558 |
3 |
6 |
C6H12 |
2,3-dimethylbut-1-ene |
1.349 |
1 |
2 |
|
|
1.537 |
2 |
3 |
|
|
1.534 |
2 |
4 |
|
|
1.559 |
3 |
5 |
|
|
1.559 |
3 |
6 |
C6H12 |
hex-1-ene |
1.347 |
1 |
2 |
|
|
1.526 |
2 |
3 |
|
|
1.561 |
3 |
4 |
|
|
1.555 |
4 |
5 |
|
|
1.556 |
5 |
6 |
C4H6(CH3)2 |
1,1-dimethylcyclobutane |
1.591 |
1 |
3 |
|
|
1.591 |
1 |
4 |
|
|
1.546 |
1 |
5 |
|
|
1.539 |
1 |
6 |
|
|
1.588 |
2 |
3 |
|
|
1.588 |
2 |
4 |
CF3COF |
trifluoroacetyl fluoride |
1.539 |
1 |
2 |
CF3COO- |
trifluoro acetate anion |
1.602 |
1 |
2 |
CH(CN)3 |
tricyanomethane |
1.489 |
1 |
3 |
|
|
1.489 |
1 |
4 |
|
|
1.489 |
1 |
5 |
CF3CHF2 |
pentafluoroethane |
1.523 |
1 |
2 |
C5H4O2 |
furfural |
1.378 |
2 |
3 |
|
|
1.454 |
3 |
5 |
|
|
1.379 |
4 |
5 |
|
|
1.472 |
4 |
6 |
C6H5F |
Fluorobenzene |
1.402 |
2 |
3 |
|
|
1.402 |
2 |
4 |
|
|
1.409 |
3 |
5 |
|
|
1.409 |
4 |
6 |
|
|
1.411 |
5 |
7 |
|
|
1.411 |
6 |
7 |
C6H6O |
2,5-Cyclohexadienone |
1.500 |
1 |
3 |
|
|
1.500 |
1 |
4 |
|
|
1.525 |
2 |
5 |
|
|
1.525 |
2 |
6 |
|
|
1.352 |
3 |
5 |
|
|
1.352 |
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 |
C7H8 |
Norbornadiene |
1.588 |
1 |
2 |
|
|
1.588 |
1 |
3 |
|
|
1.569 |
2 |
4 |
|
|
1.569 |
2 |
6 |
|
|
1.569 |
3 |
5 |
|
|
1.569 |
3 |
7 |
|
|
1.353 |
4 |
5 |
|
|
1.353 |
6 |
7 |
C3H7OC3H7 |
di-n-propyl ether |
1.543 |
2 |
4 |
|
|
1.543 |
3 |
5 |
|
|
1.554 |
4 |
6 |
|
|
1.554 |
5 |
7 |
C6H15N |
triethylamine |
1.551 |
2 |
5 |
|
|
1.551 |
3 |
6 |
|
|
1.551 |
4 |
7 |
C7H16 |
heptane |
1.555 |
1 |
2 |
|
|
1.555 |
1 |
3 |
|
|
1.555 |
2 |
4 |
|
|
1.555 |
3 |
5 |
|
|
1.557 |
4 |
6 |
|
|
1.557 |
5 |
7 |
C2F6 |
hexafluoroethane |
1.527 |
1 |
2 |
C4F4 |
tetrafluorcyclobutadiene |
1.637 |
1 |
2 |
|
|
1.346 |
1 |
4 |
|
|
1.346 |
2 |
3 |
|
|
1.637 |
3 |
4 |
C2Cl6 |
hexachloroethane |
1.544 |
1 |
2 |
CF2ClCFCl2 |
Ethane, 1,1,2-trichloro-1,2,2-trifluoro- |
1.543 |
1 |
2 |
CF2ClCF2Cl |
1,2-Dichloro-1,1,2,2-tetrafluoroethane |
1.536 |
1 |
2 |
CF3CF2Cl |
pentafluorochloroethane |
1.534 |
1 |
2 |
C6H4O2 |
parabenzoquinone |
1.503 |
1 |
3 |
|
|
1.503 |
1 |
4 |
|
|
1.503 |
2 |
5 |
|
|
1.503 |
2 |
6 |
|
|
1.355 |
3 |
6 |
|
|
1.355 |
4 |
5 |
C6H4F2 |
1,4-difluorobenzene |
1.403 |
1 |
3 |
|
|
1.403 |
1 |
4 |
|
|
1.403 |
2 |
5 |
|
|
1.403 |
2 |
6 |
|
|
1.407 |
3 |
6 |
|
|
1.407 |
4 |
5 |
C6H4Cl2 |
1,4-dichlorobenzene |
1.401 |
1 |
3 |
|
|
1.401 |
1 |
4 |
|
|
1.401 |
2 |
5 |
|
|
1.401 |
2 |
6 |
|
|
1.411 |
3 |
6 |
|
|
1.411 |
4 |
5 |
C6H5NO |
nitrosobenzene |
1.408 |
1 |
2 |
|
|
1.406 |
1 |
6 |
|
|
1.405 |
2 |
3 |
|
|
1.416 |
3 |
4 |
|
|
1.412 |
4 |
5 |
|
|
1.410 |
5 |
6 |
C8H6 |
Calicene |
1.345 |
1 |
2 |
|
|
1.491 |
1 |
5 |
|
|
1.491 |
1 |
6 |
|
|
1.478 |
2 |
3 |
|
|
1.478 |
2 |
4 |
|
|
1.349 |
3 |
4 |
|
|
1.375 |
5 |
7 |
|
|
1.375 |
6 |
8 |
|
|
1.495 |
7 |
8 |
C6H12N2 |
Triethylenediamine |
1.584 |
3 |
6 |
|
|
1.584 |
4 |
8 |
|
|
1.584 |
5 |
7 |
C8H14 |
Bicyclo[2.2.2]octane |
1.559 |
1 |
3 |
|
|
1.559 |
1 |
4 |
|
|
1.559 |
1 |
5 |
|
|
1.559 |
2 |
6 |
|
|
1.559 |
2 |
7 |
|
|
1.559 |
2 |
8 |
|
|
1.578 |
3 |
6 |
|
|
1.578 |
4 |
8 |
|
|
1.578 |
5 |
7 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
1.588 |
1 |
2 |
|
|
1.563 |
1 |
3 |
|
|
1.563 |
1 |
4 |
|
|
1.563 |
1 |
5 |
|
|
1.563 |
2 |
6 |
|
|
1.563 |
2 |
7 |
|
|
1.563 |
2 |
8 |
C(CN)4 |
tetracyanomethane |
1.494 |
1 |
2 |
|
|
1.494 |
1 |
3 |
|
|
1.494 |
1 |
4 |
|
|
1.494 |
1 |
5 |
C3F6 |
hexafluoropropene |
1.334 |
1 |
2 |
|
|
1.493 |
2 |
3 |
C9H20 |
Nonane |
1.556 |
1 |
2 |
|
|
1.556 |
1 |
3 |
|
|
1.555 |
2 |
4 |
|
|
1.555 |
3 |
5 |
|
|
1.556 |
4 |
6 |
|
|
1.556 |
5 |
7 |
|
|
1.557 |
6 |
8 |
|
|
1.557 |
7 |
9 |
C6N4 |
Tetracyanoethylene |
1.376 |
1 |
2 |
|
|
1.440 |
1 |
3 |
|
|
1.440 |
1 |
4 |
|
|
1.440 |
2 |
5 |
|
|
1.440 |
2 |
6 |
C4F6 |
perfluorobutadiene |
1.341 |
1 |
2 |
|
|
1.452 |
2 |
3 |
|
|
1.341 |
3 |
4 |
C10H8 |
naphthalene |
1.389 |
1 |
2 |
|
|
1.439 |
1 |
9 |
|
|
1.435 |
2 |
3 |
|
|
1.389 |
3 |
4 |
|
|
1.439 |
4 |
10 |
|
|
1.389 |
5 |
6 |
|
|
1.439 |
5 |
10 |
|
|
1.435 |
6 |
7 |
|
|
1.389 |
7 |
8 |
|
|
1.439 |
8 |
9 |
|
|
1.441 |
9 |
10 |
C10H8 |
Azulene |
1.411 |
1 |
3 |
|
|
1.411 |
1 |
4 |
|
|
1.425 |
2 |
9 |
|
|
1.425 |
2 |
10 |
|
|
1.411 |
3 |
5 |
|
|
1.411 |
4 |
6 |
|
|
1.401 |
5 |
7 |
|
|
1.401 |
6 |
8 |
|
|
1.536 |
7 |
8 |
|
|
1.423 |
7 |
9 |
|
|
1.423 |
8 |
10 |
C10H22 |
Decane |
1.556 |
1 |
2 |
|
|
1.556 |
1 |
3 |
|
|
1.556 |
2 |
4 |
|
|
1.555 |
3 |
5 |
|
|
1.555 |
4 |
6 |
|
|
1.556 |
5 |
7 |
|
|
1.556 |
6 |
8 |
|
|
1.557 |
7 |
9 |
|
|
1.557 |
8 |
10 |
C12H8 |
biphenylene |
1.552 |
1 |
2 |
|
|
1.453 |
1 |
3 |
|
|
1.382 |
1 |
5 |
|
|
1.453 |
2 |
4 |
|
|
1.382 |
2 |
9 |
|
|
1.552 |
3 |
4 |
|
|
1.382 |
3 |
8 |
|
|
1.382 |
4 |
12 |
|
|
1.442 |
5 |
6 |
|
|
1.403 |
6 |
7 |
|
|
1.442 |
7 |
8 |
|
|
1.442 |
9 |
10 |
|
|
1.403 |
10 |
11 |
|
|
1.442 |
11 |
12 |