Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
C2- |
carbon diatomic anion |
1.266 |
1 |
2 |
C2 |
Carbon diatomic |
1.237 |
1 |
2 |
C2+ |
carbon diatomic cation |
1.403 |
1 |
2 |
C2H- |
Ethynyl anion |
1.250 |
1 |
2 |
C2H |
Ethynyl radical |
1.176 |
1 |
2 |
C2H+ |
Ethynyl cation |
1.206 |
1 |
2 |
HCCH- |
acetylene anion |
1.308 |
1 |
2 |
C2H2 |
Acetylene |
1.209 |
1 |
2 |
C2H2+ |
acetylene cation |
1.256 |
1 |
2 |
H2CC- |
vinylidene anion |
1.342 |
1 |
2 |
CCH2 |
vinylidene |
1.309 |
1 |
2 |
C2H3- |
vinyl anion |
1.363 |
1 |
2 |
C2H3 |
vinyl |
1.292 |
1 |
2 |
C2H3+ |
vinyl cation |
1.228 |
2 |
3 |
C2H4- |
Ethylene anion |
1.412 |
1 |
2 |
C2H4 |
Ethylene |
1.336 |
1 |
2 |
C2H4+ |
Ethylene cation |
1.418 |
1 |
2 |
CH3CH |
methylmethylene |
1.480 |
1 |
2 |
C2H5 |
Ethyl radical |
1.493 |
1 |
2 |
C2H5+ |
Ethyl cation |
1.384 |
2 |
3 |
C2H6 |
Ethane |
1.526 |
1 |
2 |
C2H6+ |
ethane cation |
1.437 |
1 |
2 |
C3 |
carbon trimer |
1.292 |
1 |
2 |
|
|
1.292 |
1 |
3 |
C3+ |
carbon trimer cation |
1.287 |
1 |
2 |
|
|
1.287 |
1 |
3 |
CCO |
Dicarbon monoxide |
1.370 |
1 |
2 |
HCCN |
cyanomethylene |
1.353 |
1 |
2 |
HCCO |
ketenyl radical |
1.308 |
1 |
2 |
HCCF |
Fluoroacetylene |
1.202 |
1 |
2 |
HCCF+ |
fluoroacetylene cation |
1.248 |
1 |
2 |
HCCCl |
Chloroacetylene |
1.206 |
1 |
2 |
HCCBr |
bromoacetylene |
1.207 |
1 |
2 |
C2H2O |
Oxirene |
1.273 |
2 |
3 |
CH2CO |
Ketene |
1.319 |
1 |
2 |
CH2CO+ |
Ketene cation |
1.380 |
1 |
2 |
HCCOH |
ethynol |
1.204 |
1 |
2 |
CH2CS |
Thioketene |
1.316 |
1 |
2 |
C3H3- |
Propargyl anion |
1.346 |
1 |
2 |
|
|
1.284 |
2 |
3 |
C3H3 |
Propargyl radical |
1.383 |
1 |
2 |
|
|
1.200 |
2 |
3 |
C3H3+ |
Propargyl cation |
1.349 |
1 |
2 |
|
|
1.230 |
2 |
3 |
C3H3 |
cyclopropenyl radical |
1.464 |
1 |
3 |
|
|
1.464 |
1 |
4 |
|
|
1.318 |
3 |
4 |
C3H3+ |
cyclopropenyl cation |
1.365 |
1 |
2 |
|
|
1.365 |
1 |
3 |
|
|
1.365 |
2 |
3 |
CH3CN- |
acetonitrile anion |
1.473 |
1 |
2 |
CH3CN |
Acetonitrile |
1.467 |
1 |
2 |
CH3CN+ |
Acetonitrile cation |
1.428 |
1 |
2 |
CHNCH2 |
2H-Azirine |
1.438 |
2 |
3 |
HCNCH2+ |
2H-Azirine cation |
1.705 |
2 |
3 |
CHNHCH |
1H-Azirine |
1.282 |
2 |
3 |
H2CCNH |
Ethenimine |
1.317 |
1 |
2 |
HCCNH2 |
Ethynamine |
1.210 |
1 |
2 |
CH3CO- |
Acetyl anion |
1.550 |
1 |
2 |
CH3CO |
Acetyl radical |
1.516 |
1 |
2 |
CH3CO+ |
acetyl cation |
1.517 |
1 |
2 |
CH2CHO |
Vinyloxy radical |
1.361 |
1 |
3 |
CH2COH+ |
ketene, protonated |
1.286 |
1 |
2 |
CH2CHF |
Ethene, fluoro- |
1.325 |
1 |
2 |
CH2CHF+ |
fluoroethene cation |
1.400 |
1 |
2 |
C2H3Cl |
Ethene, chloro- |
1.330 |
1 |
2 |
C2H3Br |
vinyl bromide |
1.329 |
1 |
2 |
CH3CCH |
propyne |
1.467 |
1 |
2 |
|
|
1.209 |
2 |
3 |
CH2CCH2 |
allene |
1.312 |
1 |
2 |
|
|
1.312 |
1 |
3 |
C3H4 |
cyclopropene |
1.511 |
1 |
2 |
|
|
1.511 |
1 |
3 |
|
|
1.299 |
2 |
3 |
CH2CHNH |
vinylazine |
1.400 |
1 |
2 |
CH3CHO |
Acetaldehyde |
1.507 |
1 |
2 |
CH3CHO+ |
acetaldehyde cation |
1.495 |
1 |
2 |
C2H4O |
Ethylene oxide |
1.469 |
2 |
3 |
C2H4O+ |
ethylene oxide cation |
1.460 |
2 |
3 |
CH2CHOH |
ethenol |
1.335 |
1 |
2 |
C2H4S |
Thiirane |
1.482 |
2 |
3 |
CH2CHSH |
Ethenethiol |
1.337 |
1 |
2 |
CH3CHS |
Thioacetaldehyde |
1.498 |
1 |
2 |
CH2CH2Cl |
2-chloroethyl radical |
1.477 |
1 |
2 |
CHClCH3 |
1-chloroethyl radical |
1.489 |
1 |
2 |
C3H5 |
Allyl radical |
1.382 |
1 |
3 |
|
|
1.382 |
1 |
4 |
C3H5+ |
Allyl cation |
1.377 |
1 |
3 |
|
|
1.377 |
1 |
4 |
C2H5N |
Aziridine |
1.481 |
3 |
4 |
CH2CHNH2 |
aminoethene |
1.338 |
1 |
2 |
CH3CHNH |
ethanimine |
1.505 |
1 |
2 |
CH3CH2O |
Ethoxy radical |
1.522 |
1 |
2 |
CH3CHOH |
1-hydroxy-ethyl radical |
1.488 |
1 |
2 |
CH3CHOH+ |
acetaldehyde, protonated |
1.458 |
1 |
2 |
CH2CH2OH |
2-hydroxy ethyl radical |
1.488 |
2 |
3 |
C2H5F |
fluoroethane |
1.508 |
1 |
2 |
CH3CH2Cl |
Ethyl chloride |
1.515 |
1 |
2 |
C2H5Br |
Ethyl bromide |
1.515 |
1 |
2 |
C3H6 |
Cyclopropane |
1.507 |
1 |
2 |
|
|
1.507 |
1 |
3 |
|
|
1.507 |
2 |
3 |
CH2CHCH3 |
Propene |
1.502 |
1 |
2 |
|
|
1.337 |
2 |
3 |
C2H6N+ |
aziridine, protonated |
1.476 |
2 |
3 |
CH3CH2OH |
Ethanol |
1.515 |
1 |
2 |
CH3CH2SH |
ethanethiol |
1.523 |
1 |
2 |
CH3CHCH3 |
Isopropyl radical |
1.494 |
1 |
2 |
|
|
1.494 |
1 |
3 |
CH3CHCH3+ |
Isopropyl cation |
1.443 |
1 |
3 |
|
|
1.443 |
1 |
4 |
C3H7 |
n-Propyl radical |
1.495 |
1 |
2 |
|
|
1.529 |
2 |
3 |
C3H7+ |
cyclopropane, protonated |
1.391 |
1 |
2 |
|
|
1.709 |
1 |
3 |
|
|
1.810 |
2 |
3 |
CH3CH2NH2 |
Ethylamine |
1.524 |
2 |
3 |
C3H8 |
Propane |
1.527 |
1 |
2 |
|
|
1.527 |
1 |
3 |
CH3CH2NH3+ |
ethylamine, protonated |
1.517 |
2 |
3 |
C4 |
Carbon tetramer |
1.294 |
1 |
2 |
|
|
1.313 |
1 |
3 |
|
|
1.313 |
2 |
4 |
C4+ |
Carbon tetramer cation |
1.260 |
1 |
2 |
|
|
1.352 |
1 |
3 |
|
|
1.352 |
2 |
4 |
C2N2 |
Cyanogen |
1.378 |
1 |
2 |
C2N2+ |
Cyanogen cation |
1.337 |
1 |
2 |
C3O |
Tricarbon monoxide |
1.270 |
1 |
2 |
C2F2 |
difluoroacetylene |
1.190 |
1 |
2 |
C2Cl2 |
dichloroacetylene |
1.203 |
1 |
2 |
C2Cl2+ |
dichloroacetylene cation |
1.240 |
1 |
2 |
HCCCN |
Cyanoacetylene |
1.391 |
2 |
3 |
|
|
1.209 |
3 |
4 |
HCCCN+ |
Cyanoacetylene cation |
1.356 |
2 |
3 |
|
|
1.200 |
3 |
4 |
C4H2 |
Diacetylene |
1.386 |
1 |
2 |
|
|
1.211 |
1 |
3 |
|
|
1.211 |
2 |
4 |
HNCCNH |
Ethenediimine |
1.322 |
1 |
2 |
C2H2O2 |
Ethanedial |
1.516 |
1 |
2 |
C3H2O |
Propadienal |
1.334 |
1 |
2 |
|
|
1.319 |
2 |
3 |
CH2CF2 |
Ethene, 1,1-difluoro- |
1.321 |
1 |
2 |
C2H2F2 |
Ethene, 1,2-difluoro-, (Z)- |
1.329 |
1 |
2 |
C2H2F2 |
Ethene, 1,2-difluoro-, (E)- |
1.329 |
1 |
2 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
1.324 |
1 |
2 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
1.332 |
1 |
2 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
1.326 |
1 |
2 |
CHFCHClz |
(Z)-1-Chloro-2-fluoroethene |
1.329 |
1 |
2 |
CHFCHCl |
(E)-1-chloro-2-fluoroethene |
1.328 |
1 |
2 |
C2H2ClF |
1-chloro-1-fluoroethylene |
1.326 |
1 |
2 |
CHBrCHBr |
Ethene, 1,2-dibromo-, (Z)- |
1.330 |
1 |
2 |
C3H3N |
acrylonitrile |
1.443 |
1 |
3 |
|
|
1.338 |
3 |
5 |
C3H3N+ |
acrylonitrile cation |
1.386 |
1 |
3 |
|
|
1.402 |
3 |
5 |
CH3COO- |
acetate anion |
1.565 |
1 |
2 |
HOCH2CN |
cyanomethanol |
1.482 |
1 |
2 |
CH3COF |
Acetyl fluoride |
1.495 |
1 |
2 |
CH3COCl |
Acetyl Chloride |
1.499 |
1 |
2 |
CH2ClCHO |
chloroacetaldehyde |
1.519 |
1 |
2 |
C2H3CCH |
1-Buten-3-yne |
1.438 |
1 |
2 |
|
|
1.340 |
1 |
3 |
|
|
1.211 |
2 |
4 |
C4H4 |
cyclobutadiene |
1.572 |
1 |
2 |
|
|
1.341 |
1 |
3 |
|
|
1.341 |
2 |
4 |
|
|
1.572 |
3 |
4 |
H2CCCCH2 |
Butatriene |
1.276 |
1 |
2 |
|
|
1.320 |
1 |
3 |
|
|
1.320 |
2 |
4 |
NH2CH2CN |
Aminoacetonitrile |
1.486 |
2 |
3 |
NH2CCNH2 |
Diaminoacetylene |
1.211 |
1 |
2 |
CH3COOH |
Acetic acid |
1.502 |
1 |
2 |
CH2CHCHO |
Acrolein |
1.477 |
1 |
2 |
|
|
1.337 |
2 |
3 |
C3H4O |
2-Propyn-1-ol |
1.469 |
1 |
2 |
|
|
1.208 |
2 |
3 |
CHOCH2OH |
hydroxy acetaldehyde |
1.522 |
1 |
2 |
C3H4O |
Cyclopropanone |
1.485 |
1 |
3 |
|
|
1.485 |
1 |
4 |
|
|
1.604 |
3 |
4 |
C3H4O |
Methylketene |
1.319 |
1 |
2 |
|
|
1.510 |
2 |
3 |
C3H4O |
allenol |
1.316 |
1 |
2 |
|
|
1.314 |
2 |
3 |
C2H4F2 |
1,2-difluoroethane |
1.505 |
1 |
2 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
1.514 |
1 |
2 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
1.515 |
1 |
2 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
1.515 |
1 |
2 |
CH3CHFCl |
Ethane, 1-chloro-1-fluoro- |
1.506 |
1 |
2 |
CH2BrCH2Br |
Ethane, 1,2-dibromo- |
1.511 |
1 |
2 |
CH2BrCH2Cl |
1-bromo-2-chloroethane |
1.513 |
1 |
2 |
C2H5CN |
ethyl cyanide |
1.533 |
1 |
2 |
|
|
1.468 |
2 |
3 |
CH3CONH2 |
Acetamide |
1.518 |
1 |
2 |
CH3CHNOH |
Acetaldoxime |
1.499 |
1 |
2 |
CH3COCH2 |
Acetonyl radical |
1.462 |
1 |
3 |
|
|
1.515 |
1 |
4 |
C2H5OO |
ethylperoxy radical |
1.515 |
1 |
2 |
CH3C(OH)=NH |
Ethaninidic acid |
1.502 |
1 |
2 |
CH3CSNH2 |
Ethanethioamide |
1.510 |
1 |
3 |
CH2FCH2OH |
2-fluoroethanol |
1.510 |
1 |
2 |
CH2CHCH2F |
Allyl Fluoride |
1.499 |
1 |
2 |
|
|
1.335 |
2 |
3 |
C3H5Cl |
1-Propene, 3-chloro- |
1.308 |
1 |
2 |
|
|
1.504 |
2 |
3 |
CH2ClCH2OH |
2-Chloroethanol |
1.516 |
1 |
2 |
C3H5Cl |
1-chloro-1-propene(Z) |
1.337 |
1 |
2 |
|
|
1.496 |
2 |
3 |
C3H5Cl |
1-chloro-1-propene(E) |
1.336 |
1 |
2 |
|
|
1.506 |
2 |
3 |
CH2CHCHCH2 |
1,3-Butadiene |
1.456 |
1 |
2 |
|
|
1.344 |
1 |
3 |
|
|
1.344 |
2 |
4 |
CHCCH2CH3 |
1-Butyne |
1.210 |
1 |
2 |
|
|
1.471 |
2 |
3 |
|
|
1.533 |
3 |
4 |
CH3CCCH3 |
2-Butyne |
1.209 |
1 |
2 |
|
|
1.468 |
1 |
3 |
|
|
1.468 |
2 |
4 |
CH2CCHCH3 |
1,2-Butadiene |
1.313 |
1 |
2 |
|
|
1.313 |
2 |
3 |
|
|
1.508 |
3 |
4 |
C4H6 |
Cyclobutene |
1.341 |
1 |
2 |
|
|
1.518 |
1 |
3 |
|
|
1.518 |
2 |
4 |
|
|
1.566 |
3 |
4 |
C4H6 |
1-Methylcyclopropene |
1.513 |
2 |
3 |
|
|
1.087 |
2 |
6 |
|
|
2.259 |
3 |
6 |
|
|
3.329 |
3 |
10 |
C4H6 |
Methylenecyclopropane |
1.345 |
1 |
2 |
|
|
1.414 |
2 |
5 |
|
|
1.414 |
2 |
6 |
|
|
1.494 |
5 |
6 |
C4H6 |
Bicyclo[1.1.0]butane |
1.495 |
1 |
2 |
|
|
1.498 |
1 |
3 |
|
|
1.498 |
1 |
4 |
|
|
1.498 |
2 |
3 |
|
|
1.498 |
2 |
4 |
H2NCHCHNH2 |
diaminoethylene |
1.339 |
1 |
2 |
CH3COCH3 |
Acetone |
1.517 |
1 |
3 |
|
|
1.517 |
1 |
4 |
C3H6O |
Propylene oxide |
1.505 |
2 |
6 |
|
|
1.466 |
6 |
8 |
C3H6O |
2-Propen-1-ol |
1.498 |
1 |
2 |
|
|
1.336 |
2 |
3 |
C2H6O2 |
1,2-Ethanediol |
1.514 |
1 |
2 |
CH3CH2CHO |
Propanal |
1.523 |
1 |
2 |
|
|
1.507 |
2 |
3 |
C3H6O |
Oxetane |
1.539 |
2 |
3 |
|
|
1.539 |
2 |
4 |
C3H5OH |
Cyclopropanol |
1.491 |
1 |
2 |
|
|
1.503 |
1 |
3 |
|
|
1.517 |
2 |
3 |
C3H6O |
Acetone enol |
1.497 |
1 |
2 |
|
|
1.338 |
2 |
3 |
C3H6S |
Thietane |
1.541 |
2 |
4 |
|
|
1.541 |
3 |
4 |
CH2SHCH2SH |
1,2-Ethanedithiol |
1.521 |
1 |
2 |
C3H6S |
Thiirane, methyl- |
1.507 |
1 |
2 |
|
|
1.483 |
2 |
3 |
CH3CSCH3 |
Thioacetone |
1.507 |
1 |
3 |
|
|
1.507 |
1 |
4 |
CH2ClCH2OH2+ |
2-chloroethanol, protonated |
1.513 |
1 |
2 |
C3H7N |
Cyclopropylamine |
1.500 |
1 |
4 |
|
|
1.500 |
1 |
5 |
|
|
1.502 |
4 |
5 |
HOCH2CH2NH2 |
monoethanolamine |
1.523 |
2 |
3 |
CH3CHFCH3 |
2-Fluoropropane |
1.514 |
1 |
4 |
|
|
1.514 |
1 |
5 |
CH2FCH2CH3 |
1-Fluoropropane |
1.514 |
1 |
2 |
|
|
1.527 |
2 |
3 |
CH3CHClCH3 |
Propane, 2-chloro- |
1.518 |
2 |
3 |
|
|
1.518 |
2 |
4 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
1.519 |
1 |
2 |
|
|
1.529 |
2 |
3 |
CH3CHBrCH3 |
i-propyl bromide |
1.518 |
1 |
4 |
|
|
1.518 |
1 |
5 |
CH3CH2CH2Br |
n-propyl bromide |
1.518 |
1 |
2 |
|
|
1.529 |
2 |
3 |
CH2CHCH2CH3 |
1-Butene |
1.532 |
1 |
2 |
|
|
1.504 |
2 |
3 |
|
|
1.338 |
3 |
4 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
1.338 |
1 |
2 |
|
|
1.511 |
1 |
5 |
|
|
1.511 |
1 |
6 |
CH3CHCHCH3 |
2-Butene, (Z)- |
1.345 |
1 |
2 |
|
|
1.507 |
1 |
3 |
|
|
1.507 |
2 |
4 |
C4H8 |
methylcyclopropane |
1.511 |
1 |
2 |
|
|
1.083 |
1 |
3 |
|
|
1.506 |
1 |
4 |
CH3CHCHCH3 |
2-Butene, (E)- |
1.336 |
1 |
2 |
|
|
1.502 |
1 |
3 |
|
|
1.502 |
2 |
4 |
C4H8 |
cyclobutane |
1.551 |
1 |
3 |
|
|
1.551 |
1 |
4 |
|
|
1.551 |
2 |
3 |
|
|
1.551 |
2 |
4 |
C2H8N2 |
Ethylenediamine |
1.535 |
1 |
2 |
CH3CHOHCH3 |
Isopropyl alcohol |
1.524 |
1 |
2 |
|
|
1.518 |
1 |
3 |
C3H7OH |
1-Propanol |
1.525 |
1 |
2 |
|
|
1.516 |
2 |
3 |
CH3OC2H5 |
Ethane, methoxy- |
1.515 |
3 |
4 |
CH3CHSHCH3 |
2-Propanethiol |
1.525 |
1 |
5 |
|
|
1.525 |
1 |
6 |
C3H7SH |
1-Propanethiol |
1.527 |
4 |
7 |
|
|
1.524 |
7 |
10 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
1.532 |
1 |
5 |
C(CH3)3 |
Tert-butyl radical |
1.495 |
1 |
2 |
|
|
1.495 |
1 |
3 |
|
|
1.495 |
1 |
4 |
CH3CHCH2CH3 |
2-Butyl radical |
1.089 |
1 |
5 |
|
|
1.761 |
5 |
7 |
|
|
2.940 |
7 |
10 |
CH2CH(CH3)2 |
Isobutyl radical |
1.503 |
1 |
2 |
|
|
1.533 |
1 |
6 |
|
|
1.533 |
1 |
7 |
CH3CH(NH2)CH3 |
2-Propanamine |
1.524 |
1 |
4 |
|
|
1.524 |
1 |
5 |
NH2CH2CH2CH3 |
1-Propanamine |
1.528 |
1 |
2 |
|
|
1.531 |
2 |
3 |
CH3CH(CH3)CH3 |
Isobutane |
1.529 |
1 |
3 |
|
|
1.529 |
1 |
4 |
|
|
1.529 |
1 |
5 |
CH3CH2CH2CH3 |
Butane |
1.529 |
1 |
2 |
|
|
1.528 |
1 |
3 |
|
|
1.528 |
2 |
4 |
C3H7NH3+ |
n-propylamine, protonated |
1.530 |
1 |
2 |
|
|
1.521 |
2 |
3 |
C3O2 |
Carbon suboxide |
1.277 |
1 |
2 |
|
|
1.277 |
1 |
3 |
C3O2+ |
Carbon suboxide cation |
1.317 |
1 |
2 |
|
|
1.317 |
1 |
3 |
C2HF3 |
Trifluoroethylene |
1.326 |
1 |
2 |
C2HF3+ |
Trifluoroethylene cation |
1.419 |
1 |
2 |
CHClCCl2 |
Trichloroethylene |
1.332 |
1 |
2 |
CHBrCF2 |
1-Bromo-2,2-difluoroethylene |
1.328 |
1 |
2 |
C3H2N2 |
Malononitrile |
1.472 |
1 |
2 |
|
|
1.472 |
1 |
3 |
CHOCOOH |
oxo acetic acid |
1.533 |
1 |
2 |
C3H2O2 |
Propiolic acid |
1.453 |
1 |
2 |
|
|
1.205 |
2 |
3 |
CHCl2CHO |
dichloroacetaldehyde |
1.528 |
1 |
2 |
CH2ClCCCl |
1,3-dichloropropyne |
1.205 |
1 |
2 |
|
|
1.460 |
2 |
3 |
CHCl2CCH |
3,3-dichloropropyne |
1.207 |
1 |
2 |
|
|
1.458 |
2 |
3 |
C2H2N2O |
Furazan |
1.425 |
4 |
5 |
C3H3N2- |
imidizolyl anion |
1.391 |
4 |
5 |
C3H3N2 |
imidazolyl radical |
1.455 |
4 |
5 |
C3H3NO |
Isoxazole |
1.428 |
1 |
2 |
|
|
1.357 |
1 |
3 |
C3H3NO |
Oxazole |
1.356 |
4 |
5 |
CH3C(O)OO |
acetyl peroxy radical |
1.462 |
1 |
2 |
C3H3NS |
Thiazole |
1.365 |
3 |
5 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
1.488 |
1 |
2 |
CHF2CH2F |
Ethane, 1,1,2-trifluoro |
1.511 |
1 |
2 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
1.524 |
1 |
2 |
CH3CF2Cl |
1-Chloro-1,1-Difluoroethane |
1.506 |
1 |
2 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
1.518 |
1 |
2 |
CH3CFCl2 |
1,1-Dichloro-1-fluoroethane |
1.510 |
1 |
2 |
CH3CBr3 |
1,1,1-tribromoethane |
1.518 |
1 |
2 |
C5H4 |
pentatetraene |
1.284 |
1 |
2 |
|
|
1.284 |
1 |
3 |
|
|
1.319 |
2 |
4 |
|
|
1.319 |
3 |
5 |
C3H4N2 |
1H-Pyrazole |
1.378 |
2 |
4 |
|
|
1.419 |
4 |
6 |
C3H4N2 |
1H-Imidazole |
1.373 |
3 |
5 |
C3H4N2 |
4H-Imidazole |
1.507 |
4 |
5 |
C3H4N2 |
2H-Imidazole |
1.454 |
4 |
5 |
C4H4N- |
pyrrolide anion |
1.405 |
2 |
4 |
|
|
1.405 |
3 |
5 |
|
|
1.421 |
4 |
5 |
C4H4N |
pyrrolide radical |
1.456 |
2 |
4 |
|
|
1.456 |
3 |
5 |
|
|
1.367 |
4 |
5 |
C3H4O2 |
β–Propiolactone |
1.531 |
2 |
4 |
|
|
1.538 |
4 |
7 |
C3H4O2 |
2-Propenoic acid |
1.486 |
4 |
5 |
|
|
1.336 |
5 |
7 |
HOCH2COOH |
Hydroxyacetic acid |
1.515 |
1 |
2 |
C4H4O |
Furan |
1.360 |
2 |
4 |
|
|
1.360 |
3 |
5 |
|
|
1.441 |
4 |
5 |
C3H4O2 |
propanedial |
1.515 |
1 |
2 |
|
|
1.516 |
1 |
3 |
CH3COCCH |
3-butyn-2-one |
1.508 |
1 |
2 |
|
|
1.467 |
2 |
4 |
|
|
1.210 |
4 |
5 |
C2H4O3 |
1,2,3-trioxolane |
1.552 |
4 |
5 |
C3H4O2 |
propenalol |
1.457 |
1 |
2 |
|
|
1.354 |
1 |
3 |
C4H4S |
Thiophene |
1.364 |
2 |
4 |
|
|
1.364 |
3 |
5 |
|
|
1.436 |
4 |
5 |
C4H4Se |
selenophene |
1.365 |
2 |
4 |
|
|
1.365 |
3 |
5 |
|
|
1.438 |
4 |
5 |
C5H5 |
cyclopentadienyl radical |
1.433 |
1 |
2 |
|
|
1.433 |
1 |
5 |
|
|
1.357 |
2 |
3 |
|
|
1.454 |
3 |
4 |
|
|
1.357 |
4 |
5 |
C5H5- |
cylopentadienyl anion |
1.413 |
1 |
2 |
|
|
1.413 |
1 |
4 |
|
|
1.413 |
2 |
3 |
|
|
1.413 |
3 |
5 |
|
|
1.413 |
4 |
5 |
C4H5N |
Pyrrole |
1.376 |
3 |
5 |
|
|
1.376 |
4 |
6 |
|
|
1.430 |
5 |
6 |
C4H5N |
(E)-2-Butenenitrile |
1.498 |
4 |
6 |
|
|
1.340 |
6 |
8 |
|
|
1.442 |
8 |
10 |
C4H5N |
(Z)-2-Butenenitrile |
1.443 |
1 |
3 |
|
|
1.340 |
3 |
5 |
|
|
1.498 |
5 |
7 |
C4H5N |
Cyclopropanecarbonitrile |
1.450 |
6 |
8 |
|
|
1.512 |
6 |
9 |
|
|
1.512 |
6 |
10 |
|
|
1.496 |
9 |
10 |
C4H5N |
3H-pyrrole |
1.510 |
2 |
3 |
|
|
1.504 |
3 |
4 |
|
|
1.344 |
4 |
5 |
C4H5N |
2H-pyrrole |
1.503 |
2 |
3 |
|
|
1.414 |
3 |
4 |
|
|
1.385 |
4 |
5 |
H2NCH2COOH |
Glycine |
1.509 |
1 |
4 |
CH2CHCONH2 |
Acrylamide |
1.500 |
1 |
2 |
|
|
1.334 |
1 |
5 |
CH3OCH2CN |
Methoxyacetonitrile |
1.474 |
3 |
4 |
C3H5ClO |
Oxirane, (chloromethyl)- |
1.505 |
1 |
3 |
|
|
1.461 |
3 |
4 |
CH2CClCHCH2 |
1,3-Butadiene, 2-chloro- |
1.340 |
1 |
2 |
|
|
1.468 |
2 |
3 |
|
|
1.340 |
3 |
4 |
C5H6 |
1-Buten-3-yne, 2-methyl- |
1.509 |
1 |
8 |
|
|
1.211 |
5 |
7 |
|
|
1.445 |
7 |
8 |
|
|
1.341 |
8 |
9 |
C5H6 |
1,3-Cyclopentadiene |
1.506 |
7 |
9 |
|
|
1.344 |
7 |
10 |
|
|
1.506 |
8 |
9 |
|
|
1.344 |
8 |
11 |
|
|
1.475 |
10 |
11 |
C5H6 |
3-Penten-1-yne, (Z)- |
1.211 |
2 |
3 |
|
|
1.439 |
3 |
5 |
|
|
1.342 |
5 |
7 |
|
|
1.499 |
7 |
11 |
C5H6 |
3-Penten-1-yne, (E)- |
1.499 |
1 |
5 |
|
|
1.341 |
5 |
7 |
|
|
1.438 |
7 |
9 |
|
|
1.211 |
9 |
10 |
C5H6 |
Bicyclo[2.1.0]pent-2-ene |
1.341 |
1 |
2 |
|
|
1.526 |
1 |
3 |
|
|
1.526 |
2 |
4 |
|
|
1.521 |
3 |
4 |
|
|
1.512 |
3 |
5 |
|
|
1.512 |
4 |
5 |
C5H6 |
Cyclopropylacetylene |
1.450 |
1 |
2 |
|
|
1.511 |
1 |
4 |
|
|
1.511 |
1 |
5 |
|
|
1.210 |
2 |
6 |
|
|
1.498 |
4 |
5 |
C5H6 |
Propellane |
1.515 |
1 |
2 |
|
|
1.515 |
1 |
5 |
|
|
1.515 |
2 |
3 |
|
|
1.572 |
2 |
5 |
|
|
2.243 |
3 |
4 |
|
|
1.515 |
3 |
5 |
|
|
1.515 |
4 |
5 |
C3H6N2 |
3-Aminopropionitrile |
1.553 |
6 |
9 |
|
|
1.455 |
9 |
11 |
C4H6N+ |
pyrrole, protonated |
1.339 |
2 |
4 |
|
|
1.339 |
3 |
5 |
|
|
1.473 |
4 |
5 |
C4H6N+ |
pyrrole, beta-protonated |
1.485 |
2 |
4 |
|
|
1.342 |
3 |
5 |
|
|
1.501 |
4 |
5 |
C4H6N+ |
pyrrole, alpha-protonated |
1.493 |
2 |
4 |
|
|
1.446 |
3 |
5 |
|
|
1.354 |
4 |
5 |
CH3COOCH3 |
methyl acetate |
1.494 |
1 |
2 |
CH2CHOCHCH2 |
Vinyl ether |
1.342 |
2 |
4 |
|
|
1.342 |
3 |
5 |
HCOOC2H5 |
Ethyl formate |
1.513 |
1 |
2 |
C3H6O2 |
1,3-Dioxolane |
1.525 |
2 |
3 |
C4H6O |
Cyclobutanone |
1.535 |
2 |
3 |
|
|
1.535 |
2 |
4 |
|
|
1.556 |
3 |
5 |
|
|
1.556 |
4 |
5 |
C4H6O |
Furan, 2,3-dihydro- |
1.334 |
2 |
4 |
|
|
1.513 |
2 |
8 |
|
|
1.550 |
8 |
11 |
C4H6O |
Furan, 2,5-dihydro- |
1.507 |
2 |
3 |
|
|
1.332 |
3 |
4 |
|
|
1.507 |
4 |
5 |
CHOCHCHCH3 |
2-Butenal |
1.498 |
1 |
2 |
|
|
1.339 |
2 |
3 |
|
|
1.478 |
3 |
4 |
C4H6O |
cis-2-butenal |
1.473 |
1 |
2 |
|
|
1.345 |
2 |
3 |
|
|
1.502 |
3 |
4 |
CH2CHSCHCH2 |
Divinyl sulfide |
1.337 |
2 |
4 |
|
|
1.339 |
3 |
5 |
C4H6S |
Thiophene, 2,3-dihydro- |
1.540 |
1 |
4 |
|
|
1.510 |
4 |
9 |
|
|
1.336 |
7 |
9 |
C4H6S |
Thiophene, 2,5-dihydro- |
1.505 |
2 |
4 |
|
|
1.505 |
3 |
5 |
|
|
1.333 |
4 |
5 |
CH2ClCHClCH3 |
Propane, 1,2-dichloro- |
1.519 |
1 |
5 |
|
|
1.517 |
5 |
8 |
CH3CCl2CH3 |
Propane, 2,2-dichloro- |
1.520 |
1 |
4 |
|
|
1.520 |
1 |
5 |
C5H7 |
cyclopentenyl radical |
1.431 |
1 |
2 |
|
|
1.431 |
1 |
3 |
|
|
1.650 |
2 |
4 |
|
|
1.650 |
3 |
5 |
|
|
1.621 |
4 |
5 |
C5H7 |
1,3-pentadienyl radical |
1.080 |
1 |
2 |
|
|
1.408 |
1 |
3 |
|
|
1.408 |
1 |
4 |
|
|
1.358 |
3 |
5 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
1.477 |
2 |
3 |
|
|
1.534 |
3 |
4 |
|
|
1.534 |
3 |
5 |
CH3CH2CH2CN |
Butanenitrile |
1.472 |
2 |
3 |
|
|
1.535 |
3 |
4 |
|
|
1.527 |
4 |
5 |
C3H7NO |
Propanamide |
4.047 |
5 |
8 |
|
|
4.770 |
8 |
12 |
CH2CHCHClCH3 |
1-Butene, 3-chloro- |
1.334 |
2 |
4 |
|
|
1.497 |
2 |
6 |
|
|
1.521 |
6 |
10 |
CH2ClCHCHCH3 |
2-Butene, 1-chloro- |
1.493 |
1 |
2 |
|
|
1.338 |
2 |
3 |
|
|
1.501 |
3 |
4 |
CH2CHCH2CH2Cl |
1-Butene, 4-chloro- |
1.335 |
2 |
4 |
|
|
1.503 |
2 |
6 |
|
|
1.523 |
6 |
9 |
CH2CClCH2CH3 |
1-Butene, 2-chloro- |
1.525 |
1 |
5 |
|
|
1.504 |
5 |
10 |
|
|
1.332 |
8 |
10 |
CH3CClCHCH3 |
2-Butene, 2-chloro-, (Z)- |
1.498 |
3 |
8 |
|
|
1.499 |
4 |
7 |
|
|
1.334 |
7 |
8 |
CH3CClCHCH3 |
2-Butene, 2-chloro-, (E)- |
1.503 |
1 |
7 |
|
|
1.335 |
5 |
7 |
|
|
1.499 |
5 |
10 |
CHClCHCH2CH3 |
(Z)-1-Chloro-1-butene |
1.525 |
1 |
5 |
|
|
1.506 |
5 |
11 |
|
|
1.331 |
8 |
11 |
CHClCHCH2CH3 |
(E)-1-Chloro-1-butene |
1.331 |
2 |
5 |
|
|
1.504 |
2 |
8 |
|
|
1.531 |
8 |
12 |
C5H8 |
1,3-Butadiene, 2-methyl- |
1.342 |
1 |
2 |
|
|
1.474 |
2 |
3 |
|
|
1.507 |
2 |
5 |
|
|
1.340 |
3 |
4 |
C5H8 |
Bicyclo[1.1.1]pentane |
1.554 |
1 |
2 |
|
|
1.554 |
1 |
3 |
|
|
1.554 |
1 |
4 |
|
|
1.554 |
2 |
5 |
|
|
1.554 |
3 |
5 |
|
|
1.554 |
4 |
5 |
C5H8 |
1,4-Pentadiene |
1.506 |
1 |
2 |
|
|
1.506 |
1 |
3 |
|
|
1.333 |
2 |
4 |
|
|
1.333 |
3 |
5 |
C5H8 |
1,2-Pentadiene |
1.524 |
1 |
2 |
|
|
1.511 |
1 |
3 |
|
|
1.313 |
3 |
4 |
|
|
1.313 |
4 |
5 |
C5H8 |
2,3-Pentadiene |
1.313 |
1 |
2 |
|
|
1.313 |
1 |
3 |
|
|
1.509 |
2 |
4 |
|
|
1.509 |
3 |
5 |
C5H8 |
1,2-Butadiene, 3-methyl- |
1.313 |
1 |
2 |
|
|
1.315 |
2 |
5 |
|
|
1.511 |
5 |
6 |
|
|
1.511 |
5 |
7 |
C5H8 |
1-pentyne |
1.209 |
1 |
2 |
|
|
1.471 |
2 |
3 |
|
|
1.534 |
3 |
4 |
|
|
1.526 |
4 |
5 |
C5H8 |
Ethenylcyclopropane |
1.481 |
1 |
2 |
|
|
1.514 |
1 |
4 |
|
|
1.514 |
1 |
5 |
|
|
1.339 |
2 |
3 |
|
|
1.503 |
4 |
5 |
C5H8 |
Cyclobutane, methylene- |
1.523 |
1 |
3 |
|
|
1.556 |
1 |
4 |
|
|
1.523 |
2 |
3 |
|
|
1.556 |
2 |
4 |
|
|
1.330 |
3 |
5 |
C5H8 |
1,3-Pentadiene, (Z)- |
1.339 |
1 |
2 |
|
|
1.475 |
2 |
3 |
|
|
1.339 |
3 |
4 |
|
|
1.501 |
4 |
5 |
C5H8 |
1,3-Pentadiene, (E)- |
1.340 |
1 |
2 |
|
|
1.465 |
2 |
3 |
|
|
1.341 |
3 |
4 |
|
|
1.500 |
4 |
5 |
C5H8 |
Spiropentane |
1.480 |
1 |
2 |
|
|
1.480 |
1 |
3 |
|
|
1.480 |
1 |
4 |
|
|
1.480 |
1 |
5 |
|
|
1.525 |
2 |
3 |
|
|
1.525 |
4 |
5 |
C5H8 |
Bicyclo[2.1.0]pentane |
1.524 |
1 |
2 |
|
|
1.531 |
1 |
3 |
|
|
1.500 |
1 |
5 |
|
|
1.531 |
2 |
4 |
|
|
1.500 |
2 |
5 |
|
|
1.563 |
3 |
4 |
C3H8O2 |
Propylene glycol |
1.523 |
5 |
8 |
|
|
1.517 |
8 |
10 |
CHOCH(CH3)CH3 |
Propanal, 2-methyl- |
1.532 |
7 |
10 |
|
|
1.532 |
8 |
10 |
|
|
1.513 |
10 |
11 |
CH3COCH2CH3 |
2-Butanone |
1.518 |
1 |
2 |
|
|
1.521 |
2 |
3 |
|
|
1.522 |
3 |
4 |
C2H3OC2H5 |
Ethene, ethoxy- |
1.333 |
1 |
4 |
|
|
1.514 |
7 |
10 |
CH2C(CH3)OCH3 |
1-Propene, 2-methoxy- |
1.506 |
6 |
10 |
|
|
1.336 |
10 |
11 |
CHOCH2CH2CH3 |
Butanal |
1.526 |
1 |
5 |
|
|
1.524 |
5 |
8 |
|
|
1.510 |
8 |
11 |
C3H8O2 |
1,3-Propanediol |
1.518 |
1 |
2 |
|
|
1.527 |
1 |
3 |
C4H8O |
Cyclobutanol |
1.545 |
1 |
2 |
|
|
1.545 |
1 |
3 |
|
|
1.549 |
2 |
4 |
|
|
1.549 |
3 |
4 |
C3H8O2 |
Hydroperoxide, 1-methylethyl |
1.519 |
4 |
12 |
|
|
1.522 |
8 |
12 |
C3H8S2 |
1,3-Propanedithiol |
1.494 |
1 |
2 |
|
|
1.494 |
1 |
3 |
C4H9N |
Pyrrolidine |
1.538 |
3 |
5 |
|
|
1.538 |
4 |
6 |
|
|
1.551 |
5 |
6 |
C4H9N |
Cyclobutylamine |
1.547 |
4 |
10 |
|
|
1.548 |
4 |
12 |
|
|
1.547 |
7 |
10 |
|
|
1.548 |
7 |
12 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
1.519 |
1 |
5 |
|
|
1.522 |
5 |
8 |
|
|
1.525 |
8 |
11 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
1.518 |
1 |
4 |
|
|
1.529 |
4 |
7 |
|
|
1.527 |
7 |
10 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
1.500 |
1 |
3 |
|
|
1.500 |
1 |
4 |
|
|
1.500 |
1 |
5 |
CH2CHCH2CH2CH3 |
1-pentene |
1.335 |
1 |
2 |
|
|
1.503 |
2 |
3 |
|
|
1.532 |
3 |
4 |
|
|
1.527 |
4 |
5 |
C5H10 |
Cyclopentane |
1.535 |
1 |
4 |
|
|
1.531 |
1 |
5 |
|
|
1.552 |
2 |
3 |
|
|
1.537 |
2 |
5 |
|
|
1.549 |
3 |
4 |
C5H10 |
2-Butene, 2-methyl- |
1.508 |
1 |
11 |
|
|
1.503 |
5 |
9 |
|
|
1.340 |
9 |
11 |
|
|
1.509 |
11 |
12 |
C5H10 |
1-Butene, 2-methyl- |
1.508 |
1 |
12 |
|
|
1.532 |
5 |
9 |
|
|
1.511 |
9 |
12 |
|
|
1.338 |
12 |
13 |
C5H10 |
2-Pentene, (Z)- |
1.532 |
1 |
5 |
|
|
1.505 |
5 |
12 |
|
|
1.503 |
8 |
14 |
|
|
1.339 |
12 |
14 |
C5H10 |
2-Pentene, (E)- |
1.336 |
2 |
4 |
|
|
1.502 |
2 |
8 |
|
|
1.506 |
4 |
11 |
|
|
1.525 |
11 |
15 |
C5H10 |
Cyclopropane, 1,1-dimethyl- |
1.506 |
1 |
2 |
|
|
1.506 |
1 |
3 |
|
|
1.511 |
1 |
4 |
|
|
1.511 |
1 |
5 |
|
|
1.512 |
2 |
3 |
C3H10N2 |
1,2-Diaminopropane |
1.530 |
7 |
14 |
|
|
1.524 |
10 |
14 |
C4H10O |
Ethoxy ethane |
1.520 |
2 |
4 |
|
|
1.520 |
3 |
5 |
C4H10O |
1-Butanol |
1.518 |
1 |
2 |
|
|
1.529 |
2 |
3 |
|
|
1.528 |
3 |
4 |
C4H10O |
Ethanol, 1,1-dimethyl- |
1.529 |
1 |
5 |
|
|
2.152 |
1 |
9 |
|
|
2.166 |
1 |
13 |
C4H10O |
1-Propanol, 2-methyl- |
1.528 |
1 |
2 |
|
|
1.529 |
1 |
3 |
|
|
1.528 |
1 |
4 |
C4H10O |
Methyl propyl ether |
1.518 |
3 |
4 |
|
|
1.528 |
4 |
5 |
C4H10O |
Propane, 2-methoxy- |
1.527 |
6 |
14 |
|
|
1.527 |
10 |
14 |
C4H10O |
2-Butanol, (.+/-.)- |
1.525 |
3 |
6 |
|
|
1.528 |
6 |
8 |
|
|
1.526 |
8 |
11 |
C(CH3)3SH |
2-Propanethiol, 2-methyl- |
1.532 |
1 |
3 |
|
|
1.530 |
1 |
4 |
|
|
1.530 |
1 |
5 |
C4H9SH |
1-Butanethiol |
1.526 |
2 |
3 |
|
|
1.529 |
3 |
4 |
|
|
1.528 |
4 |
5 |
C2H5SC2H5 |
Diethyl sulfide |
1.529 |
2 |
4 |
|
|
1.529 |
3 |
5 |
CH2(SH)CH(CH3)CH3 |
1-Propanethiol, 2-methyl- |
1.528 |
1 |
14 |
|
|
1.530 |
7 |
14 |
|
|
1.529 |
11 |
14 |
CH3CH(SH)CH2CH3 |
2-Butanethiol |
1.526 |
3 |
6 |
|
|
1.530 |
6 |
8 |
|
|
1.525 |
8 |
11 |
CH3C(SCH3)HCH3 |
Propane, 2-(methylthio)- |
1.525 |
3 |
4 |
|
|
1.527 |
3 |
5 |
C5H11 |
2-Methylbut-2-yl radical |
1.500 |
1 |
12 |
|
|
1.530 |
5 |
9 |
|
|
1.504 |
9 |
12 |
|
|
1.500 |
12 |
13 |
C(CH3)3NH2 |
2-Propanamine, 2-methyl- |
1.535 |
1 |
3 |
|
|
1.528 |
1 |
4 |
|
|
1.528 |
1 |
5 |
C(NH2)H2C(CH3)HCH3 |
1-Propanamine, 2-methyl- |
1.528 |
4 |
15 |
|
|
1.529 |
7 |
15 |
|
|
1.528 |
11 |
15 |
C(NH2)H2CH2CH2CH3 |
1-Butanamine |
1.531 |
2 |
3 |
|
|
1.528 |
3 |
4 |
|
|
1.527 |
4 |
5 |
NH(C2H5)2 |
diethylamine |
1.522 |
2 |
4 |
|
|
1.522 |
3 |
5 |
CH3C(NH2)HCH2CH3 |
2-Butanamine |
1.524 |
4 |
8 |
|
|
1.527 |
8 |
10 |
|
|
1.528 |
10 |
13 |
C5H12 |
Butane, 2-methyl- |
1.528 |
4 |
7 |
|
|
1.533 |
7 |
9 |
|
|
1.529 |
9 |
13 |
|
|
1.530 |
9 |
17 |
C5H12 |
Pentane |
1.528 |
1 |
2 |
|
|
1.528 |
1 |
3 |
|
|
1.527 |
2 |
4 |
|
|
1.527 |
3 |
5 |
C5H12 |
Propane, 2,2-dimethyl- |
1.532 |
1 |
2 |
|
|
1.532 |
1 |
3 |
|
|
1.532 |
1 |
4 |
|
|
1.532 |
1 |
5 |
C4N2 |
2-Butynedinitrile |
1.190 |
1 |
2 |
|
|
1.378 |
1 |
3 |
|
|
1.378 |
2 |
4 |
C2O4-- |
oxalate anion |
1.563 |
1 |
2 |
C2F4 |
Tetrafluoroethylene |
1.353 |
1 |
2 |
CF3CN |
Acetonitrile, trifluoro- |
1.423 |
1 |
2 |
C4F2 |
difluorobutadiyne |
1.386 |
1 |
2 |
|
|
1.202 |
1 |
3 |
|
|
1.202 |
2 |
4 |
CF2CCl2 |
difluorodichloroethylene |
1.331 |
1 |
2 |
ClCOClCO |
Oxalyl chloride |
1.548 |
1 |
2 |
C2ClF3 |
Ethene, chlorotrifluoro- |
1.328 |
1 |
2 |
C2Cl4 |
Tetrachloroethylene |
1.402 |
1 |
2 |
CFClCFCl |
cis-1,2-dichloro-1,2-difluoroethylene |
1.334 |
1 |
2 |
CFClCClF |
trans-1,2-dichloro-1,2-difluoroethylene |
1.333 |
1 |
2 |
C2Br4 |
tetrabromoethene |
1.339 |
1 |
2 |
CF3CHO |
trifluoroacetaldehyde |
1.534 |
1 |
2 |
CCl3CHO |
trichloroacetaldehyde |
1.545 |
1 |
2 |
C6H2 |
hexatriyne |
1.215 |
1 |
2 |
|
|
1.381 |
1 |
3 |
|
|
1.381 |
2 |
4 |
|
|
1.208 |
3 |
5 |
|
|
1.208 |
4 |
6 |
C2H2N4 |
sym-tetrazine |
2.530 |
1 |
2 |
C4H2N2 |
Fumaronitrile |
1.344 |
1 |
2 |
|
|
1.439 |
1 |
3 |
|
|
1.439 |
2 |
4 |
C2H2O4 |
Oxalic Acid |
1.545 |
1 |
2 |
C3H2O3 |
vinylene carbonate |
1.333 |
5 |
6 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
1.514 |
1 |
2 |
CF3CH2Cl |
2,2,2-Trifluoroethyl chloride |
1.515 |
1 |
2 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
1.524 |
1 |
2 |
CH2ClCCl3 |
1,1,1,2-tetrachloroethane |
1.532 |
1 |
2 |
CHFClCHFCl |
1,2-dichloro-1,2-difluoroethane RR |
1.524 |
1 |
2 |
CHFClCHClF |
ethane, 1,2-dichloro-1,2-difluoro- |
1.524 |
1 |
2 |
C2H3NO3 |
Oxamic acid |
1.544 |
1 |
2 |
C4H3ClO |
Furan, 2-chloro |
1.358 |
1 |
2 |
|
|
1.440 |
2 |
3 |
|
|
1.359 |
3 |
4 |
C6H4 |
Benzyne |
1.251 |
1 |
2 |
|
|
1.385 |
1 |
3 |
|
|
1.385 |
2 |
4 |
|
|
1.413 |
3 |
5 |
|
|
1.413 |
4 |
6 |
|
|
1.403 |
5 |
6 |
C6H4 |
(Z)-Hexa-1,5-diyne-3-ene |
1.348 |
1 |
2 |
|
|
1.424 |
1 |
3 |
|
|
1.424 |
2 |
4 |
|
|
1.209 |
3 |
7 |
|
|
1.209 |
4 |
8 |
C6H4 |
(E)-Hexa-1,5-diyne-3-ene |
1.346 |
1 |
2 |
|
|
1.425 |
1 |
3 |
|
|
1.425 |
2 |
4 |
|
|
1.206 |
3 |
7 |
|
|
1.206 |
4 |
8 |
C4H4N2 |
Succinonitrile |
1.539 |
1 |
2 |
|
|
1.471 |
1 |
3 |
|
|
1.471 |
2 |
4 |
C4H4N2 |
Pyridazine |
1.380 |
1 |
2 |
|
|
1.404 |
1 |
4 |
|
|
1.404 |
2 |
3 |
C4H4N2 |
1,3-Diazine |
1.393 |
1 |
3 |
|
|
1.393 |
1 |
4 |
C4H4N2 |
Pyrazine |
1.398 |
3 |
6 |
|
|
1.398 |
4 |
5 |
C2H4N4 |
1H-Tetrazole, 5-methyl- |
1.491 |
2 |
3 |
C2H4CO3 |
Ethylene carbonate |
1.533 |
5 |
6 |
C2H4N2O2 |
Oxalamide |
1.512 |
1 |
2 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
1.324 |
1 |
10 |
|
|
1.533 |
5 |
7 |
|
|
1.514 |
7 |
10 |
C2H4N2S2 |
Ethanedithioamide |
1.531 |
1 |
2 |
C3H4S3 |
1,3-Dithiolane-2-thione |
1.523 |
8 |
10 |
C3H4O2S |
2H-Thiete-1,1-dioxide |
1.341 |
4 |
6 |
|
|
1.522 |
6 |
8 |
C6H5 |
phenyl |
1.363 |
1 |
2 |
|
|
1.363 |
1 |
3 |
|
|
1.381 |
2 |
4 |
|
|
1.381 |
3 |
5 |
|
|
1.376 |
4 |
6 |
|
|
1.376 |
5 |
6 |
C5H5N |
Pyridine |
1.394 |
2 |
5 |
|
|
1.394 |
2 |
6 |
|
|
1.397 |
3 |
5 |
|
|
1.397 |
4 |
6 |
C5H5N |
Bicyclo[1.1.0]butane-1-carbonitrile |
1.501 |
3 |
7 |
|
|
1.492 |
3 |
9 |
|
|
1.501 |
6 |
7 |
|
|
1.492 |
6 |
9 |
|
|
1.490 |
7 |
9 |
|
|
1.429 |
7 |
11 |
C2H5NO3 |
Nitric acid, ethyl ester |
1.514 |
5 |
6 |
C4H5NO |
Isoxazole, 5-methyl- |
1.491 |
1 |
5 |
|
|
1.361 |
5 |
10 |
|
|
1.430 |
8 |
10 |
C4H5NO |
3-Methylisoxazole |
1.497 |
1 |
8 |
|
|
1.356 |
5 |
9 |
|
|
1.437 |
8 |
9 |
C4H5NS |
4-Methylthiazole |
1.499 |
2 |
7 |
|
|
1.364 |
2 |
11 |
C3H5Cl3 |
Propane, 1,2,3-trichloro- |
1.524 |
1 |
2 |
|
|
1.524 |
1 |
3 |
C3H5ClO2 |
Carbonochloridic acid, ethyl ester |
1.512 |
4 |
8 |
C6H6 |
Benzene |
1.396 |
1 |
2 |
|
|
1.396 |
1 |
6 |
|
|
1.396 |
2 |
3 |
|
|
1.396 |
3 |
4 |
|
|
1.396 |
4 |
5 |
|
|
1.396 |
5 |
6 |
C6H6 |
Prismane |
1.522 |
1 |
2 |
|
|
1.522 |
1 |
3 |
|
|
1.556 |
1 |
4 |
|
|
1.522 |
2 |
3 |
|
|
1.556 |
2 |
6 |
|
|
1.556 |
3 |
5 |
|
|
1.522 |
4 |
5 |
|
|
1.522 |
4 |
6 |
|
|
1.522 |
5 |
6 |
C6H6 |
Benzvalene |
1.454 |
1 |
2 |
|
|
1.523 |
1 |
3 |
|
|
1.523 |
1 |
4 |
|
|
1.523 |
2 |
3 |
|
|
1.523 |
2 |
4 |
|
|
1.512 |
3 |
5 |
|
|
1.512 |
4 |
6 |
|
|
1.343 |
5 |
6 |
C6H6 |
Hexa-1,5-diene-3-yne |
1.214 |
1 |
2 |
|
|
1.434 |
1 |
3 |
|
|
1.434 |
2 |
4 |
|
|
1.343 |
3 |
5 |
|
|
1.343 |
4 |
6 |
C6H6 |
2,4-Hexadiyne |
1.389 |
1 |
2 |
|
|
1.212 |
1 |
3 |
|
|
1.212 |
2 |
4 |
|
|
1.466 |
3 |
5 |
|
|
1.466 |
4 |
6 |
C6H6 |
Trimethylenecycopropane |
1.450 |
1 |
2 |
|
|
1.450 |
1 |
3 |
|
|
1.336 |
1 |
4 |
|
|
1.450 |
2 |
3 |
|
|
1.336 |
2 |
5 |
|
|
1.336 |
3 |
6 |
C6H6 |
Dewar Benzene |
1.573 |
1 |
2 |
|
|
1.087 |
1 |
3 |
|
|
1.529 |
1 |
5 |
|
|
1.529 |
1 |
6 |
|
|
1.087 |
2 |
4 |
C6H6 |
1,2,4,5-Hexatetraene |
1.474 |
1 |
2 |
|
|
1.319 |
1 |
3 |
|
|
1.319 |
2 |
4 |
|
|
1.312 |
3 |
5 |
|
|
1.312 |
4 |
6 |
C6H6 |
Fulvene |
1.343 |
1 |
2 |
|
|
1.480 |
1 |
3 |
|
|
1.480 |
1 |
4 |
|
|
1.351 |
3 |
5 |
|
|
1.351 |
4 |
6 |
|
|
1.482 |
5 |
6 |
C4H6N2 |
1H-Imidazole, 2-methyl- |
1.496 |
1 |
7 |
|
|
1.369 |
9 |
11 |
C5H6N+ |
Pyridinium |
1.385 |
2 |
4 |
|
|
1.385 |
3 |
5 |
|
|
1.398 |
4 |
6 |
|
|
1.398 |
5 |
6 |
C4H6O2 |
2-Propenoic acid, methyl ester |
1.490 |
7 |
9 |
|
|
1.335 |
9 |
12 |
C4H6O2 |
γ–Butyrolactone |
1.521 |
1 |
2 |
|
|
1.529 |
2 |
3 |
|
|
1.532 |
3 |
4 |
C4H6O2 |
Crotonic Acid |
1.482 |
1 |
2 |
|
|
1.338 |
2 |
3 |
|
|
1.498 |
3 |
4 |
C4H6O2 |
2,3-Butanedione |
1.492 |
1 |
2 |
|
|
1.495 |
1 |
3 |
|
|
1.495 |
2 |
4 |
C5H6O |
2-methylfuran |
1.362 |
2 |
4 |
|
|
1.495 |
2 |
6 |
|
|
1.359 |
3 |
5 |
|
|
1.441 |
4 |
5 |
C5H6O |
Pentadienal |
1.471 |
1 |
3 |
|
|
1.347 |
3 |
4 |
|
|
1.460 |
4 |
5 |
|
|
1.343 |
5 |
6 |
C5H6O |
3-Methylfuran |
1.361 |
2 |
4 |
|
|
1.359 |
3 |
5 |
|
|
1.446 |
4 |
5 |
|
|
1.498 |
4 |
6 |
C5H6S |
Thiophene, 2-methyl- |
1.437 |
2 |
4 |
|
|
1.362 |
2 |
7 |
|
|
1.365 |
4 |
5 |
|
|
1.500 |
5 |
12 |
C5H6S |
Thiophene, 3-methyl- |
1.441 |
2 |
3 |
|
|
1.363 |
2 |
6 |
|
|
1.365 |
3 |
4 |
|
|
1.504 |
3 |
11 |
C4H6OS |
Dihydro-3-(2H)-thiophenone |
1.526 |
1 |
2 |
|
|
1.535 |
1 |
8 |
|
|
1.526 |
2 |
5 |
C4H6OS |
Dihydro-2-(3H)-thiophenone |
1.525 |
1 |
4 |
|
|
1.527 |
1 |
10 |
|
|
1.534 |
4 |
7 |
C4H6OS |
Vinyl sulfoxide |
1.331 |
3 |
5 |
|
|
1.331 |
4 |
6 |
C4H6OS |
4,5-dihydrothiophene-3-ol |
1.337 |
2 |
3 |
|
|
1.511 |
3 |
4 |
|
|
1.535 |
4 |
5 |
C4H6OS |
2,5-dihydrothiophene-3-ol |
1.503 |
2 |
3 |
|
|
1.337 |
3 |
4 |
|
|
1.502 |
4 |
5 |
C4H6OS |
4,5-dihydrothiophene-2-ol |
1.339 |
2 |
3 |
|
|
1.507 |
3 |
4 |
|
|
1.542 |
4 |
5 |
C4H6OS |
2,3-dihydrothiophene-2-ol |
1.532 |
2 |
3 |
|
|
1.506 |
3 |
4 |
|
|
1.337 |
4 |
5 |
C6H7+ |
benzene, protonated |
1.472 |
1 |
2 |
|
|
1.472 |
1 |
3 |
|
|
1.371 |
2 |
4 |
|
|
1.371 |
3 |
5 |
|
|
1.413 |
4 |
6 |
|
|
1.413 |
5 |
6 |
C5H7N |
1H-Pyrrole, 1-methyl- |
1.428 |
5 |
7 |
|
|
1.377 |
5 |
11 |
|
|
1.377 |
7 |
9 |
C5H7N |
Cyclobutanecarbonitrile |
1.466 |
2 |
3 |
|
|
1.552 |
3 |
5 |
|
|
1.552 |
3 |
6 |
|
|
1.548 |
4 |
5 |
|
|
1.548 |
4 |
6 |
C5H7N |
(E)-3-Pentenenitrile |
1.501 |
4 |
6 |
|
|
1.335 |
6 |
8 |
|
|
1.509 |
8 |
9 |
|
|
1.475 |
9 |
11 |
C5H7N |
(Z)-2-Pentenenitrile |
1.443 |
1 |
3 |
|
|
1.341 |
3 |
5 |
|
|
1.500 |
5 |
7 |
|
|
1.532 |
7 |
10 |
C5H7N |
(E)-2-Pentenenitrile |
1.442 |
2 |
4 |
|
|
1.340 |
4 |
6 |
|
|
1.502 |
6 |
9 |
|
|
1.525 |
9 |
13 |
NH2COOC2H5 |
Urethane |
1.514 |
1 |
5 |
CH3CH(NH2)COOH |
Alanine |
1.525 |
2 |
3 |
|
|
1.537 |
3 |
4 |
C4H7NO |
Methacrylamide |
1.005 |
1 |
2 |
|
|
1.003 |
1 |
3 |
NH2CH2CH2COOH |
β–alanine |
1.527 |
2 |
3 |
|
|
1.526 |
3 |
4 |
CH3NHCH2COOH |
Sarcosine |
1.528 |
3 |
4 |
CH3CH(CH3)ONO |
Isopropyl nitrite |
1.520 |
2 |
6 |
|
|
1.517 |
2 |
10 |
C3H7ONO |
Propyl nitrite |
1.528 |
1 |
2 |
|
|
1.518 |
2 |
3 |
C4H7NO |
2-Pyrrolidinone |
1.528 |
2 |
3 |
|
|
1.535 |
3 |
4 |
|
|
1.541 |
4 |
5 |
C4H7NO |
Oxazole, 4,5-dihydro-2-methyl- |
1.491 |
1 |
6 |
|
|
1.551 |
2 |
3 |
C4H7NO |
Ethoxyacetonitrile |
1.514 |
1 |
2 |
|
|
1.475 |
4 |
5 |
C6H8 |
1,4-Cyclohexadiene |
1.506 |
1 |
4 |
|
|
1.506 |
1 |
6 |
|
|
1.506 |
2 |
3 |
|
|
1.506 |
2 |
5 |
|
|
1.337 |
3 |
4 |
|
|
1.337 |
5 |
6 |
C6H8 |
Bicyclo[3.1.0]hex-2-ene |
1.532 |
1 |
2 |
|
|
1.517 |
1 |
3 |
|
|
1.501 |
1 |
4 |
|
|
1.515 |
2 |
5 |
|
|
1.507 |
3 |
4 |
|
|
1.499 |
3 |
6 |
|
|
1.338 |
5 |
6 |
C6H8 |
(E)-hexa-1,3,5-triene |
1.346 |
1 |
2 |
|
|
1.461 |
1 |
3 |
|
|
1.461 |
2 |
4 |
|
|
1.341 |
3 |
5 |
|
|
1.341 |
4 |
6 |
C6H8 |
Bicyclo[2.1.1]hex-2-ene |
1.342 |
1 |
2 |
|
|
1.536 |
1 |
4 |
|
|
1.536 |
2 |
3 |
|
|
1.562 |
3 |
5 |
|
|
1.562 |
3 |
6 |
|
|
1.562 |
4 |
5 |
|
|
1.562 |
4 |
6 |
C6H8 |
3-Methylenecyclopentene |
1.552 |
1 |
4 |
|
|
1.527 |
1 |
10 |
|
|
1.511 |
4 |
11 |
|
|
1.339 |
7 |
10 |
|
|
1.472 |
10 |
13 |
|
|
1.341 |
11 |
13 |
C6H8 |
(Z)-hexa-1,3,5-triene |
1.349 |
1 |
2 |
|
|
1.464 |
1 |
3 |
|
|
1.464 |
2 |
4 |
|
|
1.341 |
3 |
5 |
|
|
1.341 |
4 |
6 |
C6H8 |
Bicyclo[2.2.0]hex-1(4)-ene |
1.319 |
1 |
2 |
|
|
1.531 |
1 |
4 |
|
|
1.531 |
1 |
5 |
|
|
1.531 |
2 |
3 |
|
|
1.531 |
2 |
6 |
|
|
1.603 |
3 |
4 |
|
|
1.603 |
5 |
6 |
C6H8 |
(Z)-hexa-2,3,4-triene |
1.505 |
7 |
13 |
|
|
1.505 |
8 |
14 |
|
|
1.278 |
11 |
12 |
|
|
1.323 |
11 |
14 |
|
|
1.323 |
12 |
13 |
C3H8O3 |
1,2,3-Propanetriol |
1.519 |
3 |
5 |
|
|
1.523 |
5 |
8 |
C5H8O |
2H-Pyran, 3,4-dihydro- |
1.339 |
2 |
4 |
|
|
1.508 |
4 |
7 |
|
|
1.532 |
7 |
10 |
|
|
1.524 |
10 |
13 |
C5H8O |
Cyclopentanone |
1.527 |
2 |
3 |
|
|
1.527 |
2 |
4 |
|
|
1.535 |
3 |
5 |
|
|
1.535 |
4 |
6 |
|
|
1.542 |
5 |
6 |
C4H8O2 |
1,4-Dioxane |
1.522 |
1 |
3 |
|
|
1.522 |
2 |
4 |
C4H8O2 |
Ethyl acetate |
1.505 |
1 |
2 |
|
|
1.514 |
5 |
6 |
C4H8O2 |
1,3-Dioxolane, 2-methyl- |
1.508 |
1 |
5 |
|
|
1.535 |
9 |
12 |
C4H8O2 |
1,3-Dioxane |
1.527 |
4 |
6 |
|
|
1.527 |
5 |
6 |
NH2CONHC2H5 |
Urea, ethyl- |
1.521 |
1 |
5 |
C5H8O |
Methyl cyclopropyl ketone |
1.511 |
2 |
3 |
|
|
1.493 |
2 |
4 |
|
|
1.518 |
4 |
5 |
|
|
1.518 |
4 |
6 |
|
|
1.491 |
5 |
6 |
C4H8O2 |
Ethene, 1,1-dimethoxy- |
1.372 |
1 |
2 |
C5H8O |
Furan, 2,3-dihydro-5-methyl- |
1.549 |
1 |
5 |
|
|
1.511 |
5 |
8 |
|
|
1.337 |
8 |
14 |
|
|
1.491 |
10 |
14 |
C3H8O2S |
(Methylsulfonyl)ethane |
1.523 |
1 |
5 |
C4H8OS |
s-Ethyl thioacetate |
1.515 |
2 |
7 |
|
|
1.526 |
10 |
14 |
C4H8Cl2 |
1,4-Dichlorobutane |
1.519 |
3 |
5 |
|
|
1.519 |
4 |
6 |
|
|
1.531 |
5 |
6 |
C4H8Cl2 |
Butane, 1,2-dichloro- |
1.521 |
4 |
7 |
|
|
1.521 |
7 |
8 |
|
|
1.525 |
8 |
12 |
C4H8Cl2 |
Butane, 1,3-dichloro- |
1.519 |
1 |
5 |
|
|
1.523 |
5 |
8 |
|
|
1.519 |
8 |
11 |
C4H8Cl2 |
Butane, 2,3-dichloro-, (r*,s*)- |
1.519 |
3 |
5 |
|
|
1.519 |
4 |
6 |
|
|
1.527 |
5 |
6 |
C4H8O2 |
Butanoic acid |
1.506 |
1 |
2 |
|
|
1.536 |
2 |
3 |
|
|
1.527 |
3 |
4 |
C5H9N |
Pentanenitrile |
1.527 |
1 |
2 |
|
|
1.534 |
1 |
4 |
|
|
1.527 |
2 |
3 |
|
|
1.472 |
4 |
6 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
1.479 |
1 |
2 |
|
|
1.542 |
1 |
3 |
|
|
1.542 |
1 |
4 |
|
|
1.542 |
1 |
5 |
C5H9N |
1,2,3,6-Tetrahydropyridine |
1.338 |
2 |
4 |
|
|
1.513 |
2 |
13 |
|
|
1.510 |
4 |
7 |
|
|
1.534 |
7 |
10 |
C5H9N |
Butanenitrile, 2-methyl- |
1.478 |
1 |
14 |
|
|
1.534 |
3 |
14 |
|
|
1.527 |
7 |
11 |
|
|
1.539 |
11 |
14 |
C4H9NO |
Butanamide |
1.527 |
1 |
5 |
|
|
1.524 |
5 |
8 |
|
|
1.523 |
8 |
14 |
C4H9NO |
Propanamide, 2-methyl- |
1.530 |
1 |
8 |
|
|
1.530 |
5 |
8 |
|
|
1.525 |
8 |
13 |
C4H9ClO |
1-Chloro-2-ethoxyethane |
1.516 |
1 |
3 |
|
|
1.515 |
4 |
5 |
C6H10 |
cyclohexene |
1.338 |
1 |
2 |
|
|
1.510 |
1 |
4 |
|
|
1.510 |
2 |
3 |
|
|
1.532 |
3 |
5 |
|
|
1.532 |
4 |
6 |
|
|
1.530 |
5 |
6 |
C6H10 |
1,5-Hexadiene |
1.538 |
1 |
2 |
|
|
1.503 |
1 |
3 |
|
|
1.503 |
2 |
4 |
|
|
1.338 |
3 |
5 |
|
|
1.338 |
4 |
6 |
C6H10 |
1-Hexyne |
1.527 |
1 |
5 |
|
|
1.527 |
5 |
8 |
|
|
1.534 |
8 |
11 |
|
|
1.471 |
11 |
16 |
|
|
1.209 |
14 |
16 |
C6H10 |
Cyclopentene, 1-methyl- |
1.338 |
1 |
3 |
|
|
1.498 |
1 |
7 |
|
|
1.516 |
1 |
10 |
|
|
1.511 |
3 |
16 |
|
|
1.545 |
10 |
13 |
|
|
1.548 |
13 |
16 |
C6H10 |
2-Hexyne |
1.526 |
1 |
5 |
|
|
1.468 |
2 |
6 |
|
|
1.472 |
3 |
4 |
|
|
1.534 |
3 |
5 |
|
|
1.209 |
4 |
6 |
C6H10 |
1-Butyne, 3,3-dimethyl- |
1.491 |
1 |
2 |
|
|
1.206 |
1 |
6 |
|
|
1.535 |
2 |
3 |
|
|
1.535 |
2 |
4 |
|
|
1.535 |
2 |
5 |
C6H10 |
3-Hexyne |
1.211 |
1 |
2 |
|
|
1.472 |
1 |
3 |
|
|
1.472 |
2 |
4 |
|
|
1.533 |
3 |
5 |
|
|
1.533 |
4 |
6 |
C6H10 |
Cyclopentene, 3-methyl- |
1.337 |
2 |
4 |
|
|
1.515 |
2 |
12 |
|
|
1.512 |
4 |
7 |
|
|
1.546 |
7 |
10 |
|
|
1.548 |
10 |
12 |
|
|
1.527 |
12 |
16 |
C6H10 |
Cyclopentene, 4-methyl- |
1.548 |
2 |
4 |
|
|
2.170 |
2 |
7 |
|
|
2.143 |
4 |
10 |
|
|
3.721 |
7 |
12 |
|
|
3.021 |
10 |
12 |
|
|
2.740 |
12 |
16 |
C6H10 |
2,4-Hexadiene, (E,Z)- |
1.500 |
1 |
15 |
|
|
1.502 |
5 |
9 |
|
|
1.343 |
9 |
11 |
|
|
1.465 |
11 |
13 |
|
|
1.341 |
13 |
15 |
C6H10 |
2,4-Hexadiene, (E,E)- |
1.500 |
1 |
6 |
|
|
1.500 |
2 |
5 |
|
|
1.464 |
3 |
4 |
|
|
1.341 |
3 |
5 |
|
|
1.341 |
4 |
6 |
C6H10 |
2,4-Hexadiene, (Z,Z)- |
1.344 |
2 |
4 |
|
|
1.502 |
2 |
16 |
|
|
1.466 |
4 |
6 |
|
|
1.344 |
6 |
8 |
|
|
1.502 |
8 |
12 |
C6H10 |
1,4-Hexadiene, (Z)- |
1.503 |
1 |
5 |
|
|
1.338 |
5 |
7 |
|
|
1.504 |
7 |
9 |
|
|
1.511 |
9 |
12 |
|
|
1.335 |
12 |
14 |
C6H10 |
1,4-Hexadiene, (E)- |
1.502 |
1 |
5 |
|
|
1.336 |
5 |
7 |
|
|
1.503 |
7 |
9 |
|
|
1.510 |
9 |
12 |
|
|
1.335 |
12 |
14 |
C6H10 |
1,3-Hexadiene, (Z)- |
1.344 |
2 |
4 |
|
|
1.508 |
2 |
12 |
|
|
1.468 |
4 |
6 |
|
|
1.341 |
6 |
9 |
|
|
1.526 |
12 |
16 |
C6H10 |
1,3-Hexadiene, (E)- |
1.340 |
3 |
5 |
|
|
1.465 |
5 |
7 |
|
|
1.341 |
7 |
9 |
|
|
1.504 |
9 |
12 |
|
|
1.525 |
12 |
16 |
C6H10 |
Bicyclo[3.1.0]hexane |
1.544 |
1 |
3 |
|
|
1.544 |
1 |
4 |
|
|
1.506 |
2 |
5 |
|
|
1.506 |
2 |
6 |
|
|
1.520 |
3 |
5 |
|
|
1.520 |
4 |
6 |
|
|
1.509 |
5 |
6 |
C5H10O |
2-methylbutyraldehyde |
1.513 |
1 |
2 |
|
|
1.541 |
2 |
3 |
|
|
1.526 |
2 |
5 |
|
|
1.529 |
3 |
4 |
C5H10O |
3-Pentanone |
1.522 |
2 |
3 |
|
|
1.522 |
2 |
4 |
|
|
1.523 |
3 |
5 |
|
|
1.523 |
4 |
6 |
C5H10O |
Cyclopentanol |
1.556 |
3 |
6 |
|
|
1.537 |
3 |
12 |
|
|
1.543 |
6 |
9 |
|
|
1.526 |
9 |
14 |
|
|
1.531 |
12 |
14 |
C5H10O |
2-Pentanone |
1.526 |
1 |
2 |
|
|
1.524 |
2 |
3 |
|
|
1.517 |
3 |
4 |
|
|
1.514 |
4 |
5 |
C4H10O2 |
1,3-Butanediol |
1.524 |
5 |
9 |
|
|
1.520 |
9 |
11 |
|
|
1.518 |
11 |
14 |
C5H10O |
Pentanal |
1.510 |
1 |
2 |
|
|
1.536 |
2 |
3 |
|
|
1.528 |
3 |
4 |
|
|
1.527 |
4 |
5 |
C4H10O2 |
1,4-Butanediol |
1.518 |
3 |
5 |
|
|
1.518 |
4 |
6 |
|
|
1.527 |
5 |
6 |
C4H10O2 |
Ethane, 1,2-dimethoxy- |
1.515 |
5 |
6 |
C5H10O |
2H-Pyran, tetrahydro- |
1.532 |
2 |
5 |
|
|
1.532 |
2 |
6 |
|
|
1.527 |
5 |
8 |
|
|
1.527 |
6 |
7 |
C4H10O2 |
1,1-Dimethoxyethane |
1.523 |
5 |
6 |
C5H10O |
2-Butanone, 3-methyl- |
1.519 |
2 |
6 |
|
|
1.526 |
2 |
8 |
|
|
1.535 |
8 |
15 |
|
|
1.530 |
8 |
16 |
C5H10O |
Oxetane, 3,3-dimethyl- |
1.521 |
1 |
9 |
|
|
1.523 |
5 |
9 |
|
|
1.548 |
9 |
10 |
|
|
1.548 |
9 |
11 |
C4H10OS |
Diethyl sulfoxide |
1.522 |
1 |
12 |
|
|
1.524 |
5 |
9 |
C4H10S2 |
1,4-Butanedithiol |
1.525 |
3 |
5 |
|
|
1.525 |
4 |
6 |
|
|
1.529 |
5 |
6 |
C5H10S |
2H-Thiopyran, tetrahydro- |
1.531 |
2 |
3 |
|
|
1.531 |
2 |
4 |
|
|
1.527 |
3 |
5 |
|
|
1.527 |
4 |
6 |
C5H10S |
Cyclopentanethiol |
1.554 |
3 |
6 |
|
|
1.538 |
3 |
12 |
|
|
1.545 |
6 |
9 |
|
|
1.532 |
9 |
14 |
|
|
1.529 |
12 |
14 |
C5H10S |
Thiophene, tetrahydro-2-methyl- |
1.522 |
1 |
9 |
|
|
1.531 |
6 |
11 |
|
|
1.530 |
9 |
14 |
|
|
1.526 |
11 |
14 |
C5H10S |
Thiophene, tetrahydro-3-methyl- |
1.528 |
2 |
9 |
|
|
1.534 |
6 |
9 |
|
|
1.532 |
9 |
14 |
|
|
1.531 |
11 |
14 |
C5H10S |
3-Ethylthio-1-propene |
1.334 |
3 |
5 |
|
|
1.504 |
5 |
8 |
|
|
1.524 |
12 |
16 |
C5H11N |
Piperidine |
1.537 |
1 |
4 |
|
|
1.537 |
1 |
5 |
|
|
1.528 |
4 |
7 |
|
|
1.528 |
5 |
6 |
C5H11N |
Cyclopentanamine |
1.529 |
2 |
8 |
|
|
1.529 |
2 |
9 |
|
|
1.555 |
6 |
7 |
|
|
1.541 |
6 |
9 |
|
|
1.541 |
7 |
8 |
C4H11NO |
Diethylhydroxylamine |
1.520 |
4 |
6 |
|
|
1.520 |
5 |
7 |
C5H11Cl |
Pentane, 1-chloro- |
1.518 |
1 |
3 |
|
|
1.529 |
3 |
4 |
|
|
1.528 |
4 |
5 |
|
|
1.527 |
5 |
6 |
C6H12 |
Cyclopentane, methyl- |
2.432 |
2 |
5 |
|
|
2.169 |
2 |
8 |
|
|
3.344 |
2 |
18 |
|
|
2.177 |
5 |
14 |
|
|
2.833 |
8 |
11 |
|
|
3.790 |
11 |
14 |
C6H12 |
Cyclohexane |
1.531 |
1 |
5 |
|
|
1.531 |
1 |
6 |
|
|
1.531 |
2 |
4 |
|
|
1.531 |
2 |
5 |
|
|
1.531 |
3 |
4 |
|
|
1.531 |
3 |
6 |
C6H12 |
2,3-dimethylbut-1-ene |
1.340 |
1 |
2 |
|
|
1.518 |
2 |
3 |
|
|
1.510 |
2 |
4 |
|
|
1.535 |
3 |
5 |
|
|
1.535 |
3 |
6 |
C6H12 |
hex-1-ene |
1.338 |
1 |
2 |
|
|
1.504 |
2 |
3 |
|
|
1.533 |
3 |
4 |
|
|
1.528 |
4 |
5 |
|
|
1.528 |
5 |
6 |
C6H12 |
(E)-3-methylpent-2-ene |
1.503 |
1 |
15 |
|
|
1.510 |
5 |
17 |
|
|
1.532 |
9 |
12 |
|
|
1.513 |
12 |
17 |
|
|
1.341 |
15 |
17 |
C6H12 |
3-methylenepentane |
1.334 |
1 |
2 |
|
|
1.483 |
2 |
3 |
|
|
1.483 |
2 |
4 |
|
|
2.568 |
3 |
4 |
|
|
1.500 |
4 |
6 |
C6H12 |
(Z)-3-methylpent-2-ene |
1.533 |
1 |
5 |
|
|
1.514 |
5 |
16 |
|
|
1.510 |
8 |
16 |
|
|
1.503 |
12 |
17 |
|
|
1.341 |
16 |
17 |
C6H12 |
cis-1,3-dimethylcyclobutane |
1.556 |
1 |
3 |
|
|
1.556 |
1 |
4 |
|
|
1.556 |
2 |
3 |
|
|
1.556 |
2 |
4 |
|
|
1.520 |
3 |
5 |
|
|
1.520 |
4 |
6 |
C6H12 |
(1r,3r)-1,3-dimethylcyclobutane |
1.550 |
1 |
3 |
|
|
1.552 |
1 |
4 |
|
|
1.550 |
2 |
3 |
|
|
1.552 |
2 |
4 |
|
|
1.518 |
3 |
5 |
|
|
1.522 |
4 |
6 |
C6H12 |
(E)-2-Hexene |
1.502 |
1 |
2 |
|
|
1.336 |
2 |
3 |
|
|
1.503 |
3 |
4 |
|
|
1.532 |
4 |
5 |
|
|
1.527 |
5 |
6 |
C6H12 |
Ethylcyclobutane |
1.527 |
1 |
5 |
|
|
1.524 |
5 |
14 |
|
|
1.549 |
8 |
11 |
|
|
1.549 |
8 |
16 |
|
|
1.554 |
11 |
14 |
|
|
1.552 |
14 |
16 |
C6H12 |
(Z)-hex-2-ene |
1.503 |
1 |
2 |
|
|
1.339 |
2 |
3 |
|
|
1.505 |
3 |
4 |
|
|
1.533 |
4 |
5 |
|
|
1.527 |
5 |
6 |
C6H12 |
cis-1,2-dimethylcyclobutane |
1.574 |
1 |
2 |
|
|
1.555 |
1 |
3 |
|
|
1.522 |
1 |
5 |
|
|
1.555 |
2 |
4 |
|
|
2.666 |
2 |
5 |
|
|
1.551 |
3 |
4 |
C6H12 |
(1R,2R)-1,2-dimethylcyclobutane |
1.550 |
1 |
2 |
|
|
1.548 |
1 |
3 |
|
|
1.518 |
1 |
5 |
|
|
1.548 |
2 |
4 |
|
|
1.518 |
2 |
6 |
|
|
1.547 |
3 |
4 |
C4H6(CH3)2 |
1,1-dimethylcyclobutane |
1.555 |
1 |
3 |
|
|
1.555 |
1 |
4 |
|
|
1.526 |
1 |
5 |
|
|
1.522 |
1 |
6 |
|
|
1.548 |
2 |
3 |
|
|
1.548 |
2 |
4 |
C4H12N2 |
2-Methyl-1,2-propanediamine |
1.545 |
1 |
10 |
|
|
1.528 |
1 |
11 |
|
|
1.528 |
1 |
12 |
C4H12N2 |
1,2-Butanediamine |
1.529 |
4 |
11 |
|
|
1.527 |
11 |
17 |
|
|
1.527 |
14 |
17 |
C5H12O |
1-Pentanol |
1.518 |
3 |
6 |
|
|
1.528 |
6 |
9 |
|
|
1.528 |
9 |
12 |
|
|
1.527 |
12 |
15 |
C5H12O |
1-Butanol, 3-methyl- |
1.531 |
11 |
18 |
|
|
1.531 |
12 |
18 |
|
|
1.520 |
13 |
14 |
|
|
1.535 |
13 |
18 |
C5H12O |
1-Butanol, 2-methyl- |
1.529 |
1 |
10 |
|
|
1.523 |
7 |
10 |
|
|
1.533 |
10 |
16 |
|
|
1.529 |
12 |
16 |
C5H12O |
3-Pentanol |
1.522 |
1 |
2 |
|
|
1.528 |
1 |
3 |
|
|
1.526 |
2 |
4 |
|
|
1.527 |
3 |
5 |
C5H12O |
2-Butanol, 3-methyl- |
1.529 |
1 |
13 |
|
|
1.526 |
5 |
11 |
|
|
1.529 |
11 |
13 |
|
|
1.530 |
13 |
15 |
C5H12O |
Butane, 1-methoxy- |
1.537 |
1 |
2 |
|
|
1.537 |
2 |
6 |
|
|
1.522 |
5 |
6 |
C5H12O |
Propane, 1-ethoxy- |
1.516 |
1 |
5 |
|
|
1.523 |
9 |
12 |
|
|
1.533 |
12 |
15 |
C5H12O |
Propane, 2-methoxy-2-methyl- |
1.525 |
2 |
3 |
|
|
1.531 |
2 |
7 |
|
|
1.531 |
2 |
8 |
C5H12O |
2-Pentanol |
1.535 |
1 |
7 |
|
|
1.536 |
7 |
9 |
|
|
1.540 |
9 |
15 |
|
|
1.537 |
11 |
15 |
C5H12S |
1-Pentanethiol |
1.524 |
3 |
6 |
|
|
1.528 |
6 |
9 |
|
|
1.528 |
9 |
12 |
|
|
1.527 |
12 |
15 |
C5H12S |
1-Butanethiol, 3-methyl- |
1.536 |
1 |
6 |
|
|
1.530 |
1 |
7 |
|
|
1.530 |
1 |
8 |
|
|
1.526 |
5 |
6 |
C5H12S |
Butane, 1-(methylthio)- |
1.527 |
1 |
2 |
|
|
1.528 |
2 |
6 |
|
|
1.525 |
5 |
6 |
C5H12S |
1-Propanethiol, 2,2-dimethyl- |
1.534 |
1 |
2 |
|
|
1.535 |
1 |
6 |
|
|
1.532 |
1 |
7 |
|
|
1.532 |
1 |
8 |
C5H12S |
1-Butanethiol, 2-methyl- |
1.530 |
1 |
10 |
|
|
1.529 |
7 |
10 |
|
|
1.535 |
10 |
16 |
|
|
1.528 |
12 |
16 |
C5H12S |
2-Butanethiol, 3-methyl- |
1.531 |
1 |
13 |
|
|
1.527 |
5 |
11 |
|
|
1.537 |
11 |
13 |
|
|
1.532 |
13 |
15 |
C5H12S |
Ethyl propyl sulfide |
1.524 |
1 |
5 |
|
|
1.525 |
9 |
12 |
|
|
1.527 |
12 |
15 |
C5H12S |
Propane, 2-(ethylthio)- |
1.525 |
1 |
2 |
|
|
1.527 |
3 |
6 |
|
|
1.527 |
4 |
6 |
C5H12S |
Propane, 2-methyl-2-(methylthio)- |
1.531 |
2 |
3 |
|
|
1.529 |
2 |
7 |
|
|
1.529 |
2 |
8 |
C6H14 |
Butane, 2,2-dimethyl- |
1.528 |
1 |
2 |
|
|
1.540 |
2 |
3 |
|
|
1.534 |
3 |
4 |
|
|
1.532 |
3 |
5 |
|
|
1.532 |
3 |
6 |
C6H14 |
Butane, 2,3-dimethyl- |
1.569 |
1 |
2 |
|
|
1.535 |
1 |
5 |
|
|
1.535 |
1 |
6 |
|
|
1.535 |
2 |
7 |
|
|
1.535 |
2 |
8 |
C6H14 |
Pentane, 3-methyl- |
1.530 |
1 |
2 |
|
|
1.534 |
1 |
4 |
|
|
1.534 |
1 |
5 |
|
|
1.528 |
4 |
6 |
|
|
1.528 |
5 |
7 |
C6H14 |
Pentane, 2-methyl- |
1.525 |
1 |
9 |
|
|
1.528 |
5 |
14 |
|
|
1.527 |
9 |
12 |
|
|
1.532 |
12 |
14 |
|
|
1.528 |
14 |
16 |
C6H14 |
Hexane |
1.527 |
1 |
6 |
|
|
1.527 |
2 |
5 |
|
|
1.528 |
3 |
4 |
|
|
1.528 |
3 |
6 |
|
|
1.528 |
4 |
5 |
CF3COF |
trifluoroacetyl fluoride |
1.537 |
1 |
2 |
F2CCCF2 |
tetrafluoroallene |
1.300 |
1 |
2 |
|
|
1.300 |
1 |
3 |
CF3COO- |
trifluoro acetate anion |
1.572 |
1 |
2 |
CF3COCl |
trifluoroacetyl chloride |
1.546 |
1 |
2 |
CH(CN)3 |
tricyanomethane |
1.480 |
1 |
3 |
|
|
1.480 |
1 |
4 |
|
|
1.480 |
1 |
5 |
HN=C=C(CN)2 |
Dicyanoketenimine |
1.339 |
1 |
2 |
|
|
1.438 |
1 |
4 |
|
|
1.438 |
1 |
5 |
CF3CHF2 |
pentafluoroethane |
1.530 |
1 |
2 |
CF3CHCl2 |
1,1-Dichloro-2,2,2-trifluoroethane |
1.531 |
1 |
2 |
CF3CHFCl |
1,1,1,2-tetrafluorochloroethane |
1.528 |
1 |
2 |
C4H2O3 |
Maleic Anhydride |
1.499 |
2 |
6 |
|
|
1.499 |
3 |
7 |
|
|
1.336 |
6 |
7 |
C5H4O2 |
4-Cyclopentene-1,3-dione |
1.528 |
1 |
2 |
|
|
1.528 |
1 |
3 |
|
|
1.500 |
2 |
4 |
|
|
1.500 |
3 |
5 |
|
|
1.344 |
4 |
5 |
C5H4O2 |
furfural |
1.365 |
2 |
3 |
|
|
1.432 |
3 |
5 |
|
|
1.367 |
4 |
5 |
|
|
1.469 |
4 |
6 |
C5H5NO |
3-Pyridinol |
1.399 |
2 |
3 |
|
|
1.396 |
3 |
4 |
|
|
1.390 |
4 |
5 |
|
|
1.399 |
5 |
6 |
C5H5NO |
2-Pyridinol |
1.407 |
2 |
3 |
|
|
1.384 |
3 |
4 |
|
|
1.403 |
4 |
5 |
|
|
1.387 |
5 |
6 |
C5H5NO |
4-Pyridinol |
1.396 |
2 |
3 |
|
|
1.396 |
3 |
4 |
|
|
1.397 |
4 |
5 |
|
|
1.391 |
5 |
6 |
C6H5O |
phenoxy radical |
1.448 |
1 |
2 |
|
|
1.448 |
1 |
3 |
|
|
1.361 |
2 |
4 |
|
|
1.361 |
3 |
5 |
|
|
1.402 |
4 |
6 |
|
|
1.402 |
5 |
6 |
C5H5NO |
3(2H)-Pyridinone |
1.528 |
2 |
3 |
|
|
1.482 |
3 |
4 |
|
|
1.345 |
4 |
5 |
|
|
1.480 |
5 |
6 |
C5H5NO |
3(6H)-Pyridinone |
1.507 |
2 |
3 |
|
|
1.476 |
3 |
4 |
|
|
1.341 |
4 |
5 |
|
|
1.502 |
5 |
6 |
C5H5NO |
3(4H)-Pyridinone |
1.504 |
2 |
3 |
|
|
1.520 |
3 |
4 |
|
|
1.502 |
4 |
5 |
|
|
1.340 |
5 |
6 |
C5H5NO |
2(5H)-Pyridinone |
1.489 |
2 |
3 |
|
|
1.339 |
3 |
4 |
|
|
1.497 |
4 |
5 |
|
|
1.506 |
5 |
6 |
C5H5NO |
2(3H)-Pyridinone |
1.531 |
2 |
3 |
|
|
1.500 |
3 |
4 |
|
|
1.340 |
4 |
5 |
|
|
1.474 |
5 |
6 |
C5H5NO |
4(3H)-Pryidinone |
1.506 |
2 |
3 |
|
|
1.526 |
3 |
4 |
|
|
1.477 |
4 |
5 |
|
|
1.347 |
5 |
6 |
C5H5NO |
4(1H)-Pryidinone |
1.355 |
2 |
3 |
|
|
1.473 |
3 |
4 |
|
|
1.473 |
4 |
5 |
|
|
1.355 |
5 |
6 |
C5H5NO |
2(1H)-Pyridinone |
1.465 |
2 |
3 |
|
|
1.359 |
3 |
4 |
|
|
1.439 |
4 |
5 |
|
|
1.356 |
5 |
6 |
C6H5F |
Fluorobenzene |
1.391 |
2 |
3 |
|
|
1.391 |
2 |
4 |
|
|
1.396 |
3 |
5 |
|
|
1.396 |
4 |
6 |
|
|
1.397 |
5 |
7 |
|
|
1.397 |
6 |
7 |
C6H5Cl |
chlorobenzene |
1.394 |
2 |
3 |
|
|
1.394 |
2 |
4 |
|
|
1.396 |
3 |
5 |
|
|
1.396 |
4 |
6 |
|
|
1.396 |
5 |
7 |
|
|
1.396 |
6 |
7 |
C6H5Br |
bromobenzene |
1.394 |
2 |
3 |
|
|
1.394 |
2 |
4 |
|
|
1.396 |
3 |
5 |
|
|
1.396 |
4 |
6 |
|
|
1.396 |
5 |
7 |
|
|
1.396 |
6 |
7 |
C6H5OH |
phenol |
1.397 |
1 |
2 |
|
|
1.399 |
1 |
6 |
|
|
1.397 |
2 |
3 |
|
|
1.394 |
3 |
4 |
|
|
1.398 |
4 |
5 |
|
|
1.392 |
5 |
6 |
C6H6O |
2,5-Cyclohexadienone |
1.482 |
1 |
3 |
|
|
1.482 |
1 |
4 |
|
|
1.500 |
2 |
5 |
|
|
1.500 |
2 |
6 |
|
|
1.343 |
3 |
5 |
|
|
1.343 |
4 |
6 |
C6H6O |
2,4-Cyclohexadienone |
1.482 |
1 |
2 |
|
|
1.530 |
1 |
6 |
|
|
1.348 |
2 |
3 |
|
|
1.469 |
3 |
4 |
|
|
1.342 |
4 |
5 |
|
|
1.503 |
5 |
6 |
C6H5CH2 |
benzyl radical |
1.416 |
1 |
2 |
|
|
1.416 |
1 |
6 |
|
|
1.401 |
1 |
7 |
|
|
1.369 |
2 |
3 |
|
|
1.391 |
3 |
4 |
|
|
1.391 |
4 |
5 |
|
|
1.369 |
5 |
6 |
C7H7 |
cycloheptatrienyl radical |
1.411 |
1 |
2 |
|
|
3.146 |
1 |
7 |
|
|
2.532 |
2 |
3 |
|
|
3.144 |
3 |
4 |
|
|
3.177 |
4 |
5 |
|
|
2.534 |
5 |
6 |
|
|
1.360 |
6 |
7 |
C7H7+ |
cycloheptatrienyl cation |
1.399 |
1 |
2 |
|
|
1.399 |
1 |
7 |
|
|
1.399 |
2 |
3 |
|
|
1.399 |
3 |
4 |
|
|
1.399 |
4 |
5 |
|
|
1.399 |
5 |
6 |
|
|
1.399 |
6 |
7 |
C6H5NH2 |
aniline |
1.402 |
1 |
2 |
|
|
1.402 |
1 |
6 |
|
|
1.394 |
2 |
3 |
|
|
1.396 |
3 |
4 |
|
|
1.396 |
4 |
5 |
|
|
1.394 |
5 |
6 |
HO2CCHNH2CH2OH |
Serine |
1.528 |
1 |
4 |
|
|
1.529 |
4 |
5 |
C6H5CH3 |
toluene |
1.400 |
1 |
2 |
|
|
1.400 |
1 |
6 |
|
|
1.510 |
1 |
7 |
|
|
1.395 |
2 |
3 |
|
|
1.396 |
3 |
4 |
|
|
1.396 |
4 |
5 |
|
|
1.395 |
5 |
6 |
C7H8 |
Norbornadiene |
1.556 |
1 |
2 |
|
|
1.556 |
1 |
3 |
|
|
1.541 |
2 |
4 |
|
|
1.541 |
2 |
6 |
|
|
1.541 |
3 |
5 |
|
|
1.541 |
3 |
7 |
|
|
1.333 |
4 |
5 |
|
|
1.333 |
6 |
7 |
C5H8O2 |
Acetylacetone |
1.528 |
1 |
2 |
|
|
1.528 |
1 |
3 |
|
|
1.508 |
2 |
4 |
|
|
1.508 |
3 |
5 |
C7H10 |
Norbornene |
1.544 |
1 |
2 |
|
|
1.544 |
1 |
3 |
|
|
1.521 |
2 |
4 |
|
|
1.561 |
2 |
6 |
|
|
1.521 |
3 |
5 |
|
|
1.561 |
3 |
7 |
|
|
1.345 |
4 |
5 |
|
|
1.559 |
6 |
7 |
C6H10O |
cyclohexanone |
1.515 |
1 |
2 |
|
|
1.515 |
1 |
3 |
|
|
1.536 |
2 |
4 |
|
|
1.536 |
3 |
5 |
|
|
1.530 |
4 |
6 |
|
|
1.530 |
5 |
6 |
C7H12 |
Norbornane |
1.540 |
1 |
2 |
|
|
1.540 |
1 |
3 |
|
|
1.542 |
2 |
4 |
|
|
1.542 |
2 |
5 |
|
|
1.542 |
3 |
6 |
|
|
1.542 |
3 |
7 |
|
|
1.560 |
4 |
7 |
|
|
1.560 |
5 |
6 |
C6H12O |
Oxepane |
1.534 |
2 |
3 |
|
|
1.535 |
3 |
4 |
|
|
1.535 |
4 |
5 |
|
|
1.532 |
5 |
6 |
|
|
1.525 |
6 |
7 |
C3H7OC3H7 |
di-n-propyl ether |
1.518 |
2 |
4 |
|
|
1.518 |
3 |
5 |
|
|
1.526 |
4 |
6 |
|
|
1.526 |
5 |
7 |
C7H16 |
heptane |
1.531 |
1 |
2 |
|
|
1.531 |
1 |
3 |
|
|
1.530 |
2 |
4 |
|
|
1.530 |
3 |
5 |
|
|
1.528 |
4 |
6 |
|
|
1.528 |
5 |
7 |
C7H16 |
3-methylhexane |
1.533 |
1 |
3 |
|
|
1.540 |
1 |
4 |
|
|
1.541 |
1 |
5 |
|
|
1.530 |
4 |
6 |
|
|
1.532 |
5 |
7 |
|
|
1.528 |
7 |
8 |
C7H16 |
2-methylhexane |
1.531 |
1 |
2 |
|
|
1.540 |
2 |
3 |
|
|
1.531 |
2 |
7 |
|
|
1.532 |
3 |
4 |
|
|
1.530 |
4 |
5 |
|
|
1.528 |
5 |
6 |
C2F6 |
hexafluoroethane |
1.521 |
1 |
2 |
C4F4 |
tetrafluorcyclobutadiene |
1.433 |
1 |
2 |
|
|
1.433 |
1 |
4 |
|
|
1.433 |
2 |
3 |
|
|
1.433 |
3 |
4 |
C2Cl6 |
hexachloroethane |
1.588 |
1 |
2 |
CF2ClCFCl2 |
Ethane, 1,1,2-trichloro-1,2,2-trifluoro- |
1.569 |
1 |
2 |
CF2ClCF2Cl |
1,2-Dichloro-1,1,2,2-tetrafluoroethane |
1.545 |
1 |
2 |
CF3CF2Cl |
pentafluorochloroethane |
1.541 |
1 |
2 |
CF3CFCl2 |
1,1-Dichlorotetrafluoroethane |
1.546 |
1 |
2 |
C4H4N2O2 |
Uracil |
1.469 |
1 |
2 |
|
|
1.346 |
2 |
4 |
C6H4O2 |
parabenzoquinone |
1.493 |
1 |
3 |
|
|
1.493 |
1 |
4 |
|
|
1.493 |
2 |
5 |
|
|
1.493 |
2 |
6 |
|
|
1.343 |
3 |
6 |
|
|
1.343 |
4 |
5 |
C6H4F2 |
orthodifluorobenzene |
1.395 |
1 |
2 |
|
|
1.389 |
1 |
6 |
|
|
1.389 |
2 |
3 |
|
|
1.398 |
3 |
4 |
|
|
1.395 |
4 |
5 |
|
|
1.398 |
5 |
6 |
C6H4F2 |
1,4-difluorobenzene |
1.387 |
1 |
3 |
|
|
1.387 |
1 |
4 |
|
|
1.387 |
2 |
5 |
|
|
1.387 |
2 |
6 |
|
|
1.393 |
3 |
6 |
|
|
1.393 |
4 |
5 |
C6H4Cl2 |
1,4-dichlorobenzene |
1.394 |
1 |
3 |
|
|
1.394 |
1 |
4 |
|
|
1.394 |
2 |
5 |
|
|
1.394 |
2 |
6 |
|
|
1.395 |
3 |
6 |
|
|
1.395 |
4 |
5 |
C6H4Cl2 |
1,3-dichlorobenzene |
1.395 |
1 |
2 |
|
|
1.395 |
1 |
3 |
|
|
1.394 |
2 |
4 |
|
|
1.394 |
3 |
5 |
|
|
1.394 |
4 |
6 |
|
|
1.394 |
5 |
6 |
C6H5NO |
nitrosobenzene |
1.401 |
1 |
2 |
|
|
1.395 |
1 |
6 |
|
|
1.391 |
2 |
3 |
|
|
1.403 |
3 |
4 |
|
|
1.395 |
4 |
5 |
|
|
1.397 |
5 |
6 |
C8H6 |
Pentalene |
1.505 |
1 |
2 |
|
|
1.349 |
1 |
7 |
|
|
1.353 |
2 |
3 |
|
|
1.480 |
3 |
8 |
|
|
1.505 |
4 |
5 |
|
|
1.349 |
4 |
8 |
|
|
1.353 |
5 |
6 |
|
|
1.480 |
6 |
7 |
|
|
1.472 |
7 |
8 |
C6H5CCH |
phenylacetylene |
1.442 |
1 |
2 |
|
|
1.403 |
1 |
3 |
|
|
1.403 |
1 |
4 |
|
|
1.210 |
2 |
8 |
|
|
1.394 |
3 |
5 |
|
|
1.394 |
4 |
6 |
|
|
1.397 |
5 |
7 |
|
|
1.397 |
6 |
7 |
C8H6 |
benzocyclobutadiene |
1.445 |
1 |
2 |
|
|
1.356 |
1 |
7 |
|
|
1.373 |
2 |
3 |
|
|
1.445 |
3 |
4 |
|
|
1.354 |
5 |
6 |
|
|
1.523 |
6 |
7 |
C8H6 |
Calicene |
1.349 |
1 |
2 |
|
|
1.462 |
1 |
5 |
|
|
1.462 |
1 |
6 |
|
|
1.431 |
2 |
3 |
|
|
1.431 |
2 |
4 |
|
|
1.329 |
3 |
4 |
|
|
1.365 |
5 |
7 |
|
|
1.365 |
6 |
8 |
|
|
1.462 |
7 |
8 |
C6H5CHO |
benzaldehyde |
1.399 |
1 |
2 |
|
|
1.398 |
1 |
6 |
|
|
1.480 |
1 |
7 |
|
|
1.390 |
2 |
3 |
|
|
1.397 |
3 |
4 |
|
|
1.395 |
4 |
5 |
|
|
1.393 |
5 |
6 |
C6H5CHCH2 |
Styrene |
1.404 |
1 |
2 |
|
|
1.402 |
1 |
6 |
|
|
1.478 |
1 |
7 |
|
|
1.393 |
2 |
3 |
|
|
1.398 |
3 |
4 |
|
|
1.395 |
4 |
5 |
|
|
1.395 |
5 |
6 |
|
|
1.338 |
7 |
8 |
C8H8 |
cubane |
1.568 |
1 |
2 |
|
|
1.568 |
1 |
3 |
|
|
1.568 |
1 |
5 |
|
|
1.568 |
2 |
4 |
|
|
1.568 |
2 |
6 |
|
|
1.568 |
3 |
4 |
|
|
1.568 |
3 |
7 |
|
|
1.568 |
4 |
8 |
|
|
1.568 |
5 |
6 |
|
|
1.568 |
5 |
7 |
|
|
1.568 |
6 |
8 |
|
|
1.568 |
7 |
8 |
C8H8 |
cyclooctatetraene |
1.340 |
1 |
2 |
|
|
1.482 |
1 |
5 |
|
|
3.240 |
2 |
6 |
|
|
1.340 |
3 |
4 |
|
|
3.240 |
3 |
7 |
|
|
1.482 |
4 |
8 |
|
|
3.098 |
5 |
7 |
|
|
3.098 |
6 |
8 |
C6H5OCH3 |
Anisole |
1.397 |
1 |
2 |
|
|
1.403 |
1 |
6 |
|
|
1.401 |
2 |
3 |
|
|
1.391 |
3 |
4 |
|
|
1.401 |
4 |
5 |
|
|
1.389 |
5 |
6 |
C5H9NO2 |
Proline |
1.544 |
1 |
2 |
|
|
1.534 |
1 |
6 |
|
|
1.551 |
2 |
3 |
|
|
1.535 |
3 |
4 |
C6H5CH2CH3 |
Ethylbenzene |
1.400 |
1 |
2 |
|
|
1.400 |
1 |
6 |
|
|
1.511 |
1 |
7 |
|
|
1.395 |
2 |
3 |
|
|
1.396 |
3 |
4 |
|
|
1.396 |
4 |
5 |
|
|
1.395 |
5 |
6 |
|
|
1.532 |
7 |
8 |
CH3C6H4CH3 |
meta-xylene |
1.394 |
1 |
2 |
|
|
1.404 |
1 |
6 |
|
|
1.510 |
1 |
7 |
|
|
1.403 |
2 |
3 |
|
|
1.395 |
3 |
4 |
|
|
1.510 |
3 |
8 |
|
|
1.399 |
4 |
5 |
|
|
1.391 |
5 |
6 |
C6H12N2 |
Triethylenediamine |
1.561 |
3 |
6 |
|
|
1.561 |
4 |
8 |
|
|
1.561 |
5 |
7 |
C6H12O2 |
Hexanoic acid |
1.527 |
1 |
2 |
|
|
1.528 |
2 |
3 |
|
|
1.528 |
3 |
4 |
|
|
1.524 |
4 |
5 |
|
|
1.510 |
5 |
6 |
C8H14 |
Bicyclo[2.2.2]octane |
1.536 |
1 |
3 |
|
|
1.536 |
1 |
4 |
|
|
1.536 |
1 |
5 |
|
|
1.536 |
2 |
6 |
|
|
1.536 |
2 |
7 |
|
|
1.536 |
2 |
8 |
|
|
1.554 |
3 |
6 |
|
|
1.554 |
4 |
8 |
|
|
1.554 |
5 |
7 |
C8H18 |
Octane |
1.531 |
1 |
2 |
|
|
1.531 |
1 |
3 |
|
|
1.531 |
2 |
4 |
|
|
1.530 |
3 |
5 |
|
|
1.530 |
4 |
6 |
|
|
1.528 |
5 |
7 |
|
|
1.528 |
6 |
8 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
1.594 |
1 |
2 |
|
|
1.543 |
1 |
3 |
|
|
1.543 |
1 |
4 |
|
|
1.543 |
1 |
5 |
|
|
1.543 |
2 |
6 |
|
|
1.543 |
2 |
7 |
|
|
1.543 |
2 |
8 |
C(CN)4 |
tetracyanomethane |
1.489 |
1 |
2 |
|
|
1.489 |
1 |
3 |
|
|
1.489 |
1 |
4 |
|
|
1.489 |
1 |
5 |
C3F6 |
hexafluoropropene |
1.331 |
1 |
2 |
|
|
1.499 |
2 |
3 |
C5H4N4 |
purine |
1.402 |
4 |
5 |
|
|
1.398 |
5 |
6 |
C6H5NO2 |
Nitrobenzene |
1.392 |
1 |
2 |
|
|
1.392 |
1 |
6 |
|
|
1.394 |
2 |
3 |
|
|
1.397 |
3 |
4 |
|
|
1.397 |
4 |
5 |
|
|
1.394 |
5 |
6 |
C6H5COOH |
benzoic acid |
1.399 |
1 |
2 |
|
|
1.399 |
1 |
6 |
|
|
1.492 |
1 |
7 |
|
|
1.393 |
2 |
3 |
|
|
1.397 |
3 |
4 |
|
|
1.396 |
4 |
5 |
|
|
1.395 |
5 |
6 |
C8H7N |
Indole |
1.367 |
2 |
3 |
|
|
1.443 |
3 |
9 |
|
|
1.385 |
4 |
5 |
|
|
1.409 |
4 |
9 |
|
|
1.415 |
5 |
6 |
|
|
1.386 |
6 |
7 |
|
|
1.404 |
7 |
8 |
|
|
1.415 |
8 |
9 |
C9H8 |
Indene |
1.399 |
1 |
2 |
|
|
1.401 |
1 |
4 |
|
|
1.399 |
2 |
3 |
|
|
1.395 |
3 |
6 |
|
|
1.390 |
4 |
5 |
|
|
1.409 |
5 |
6 |
|
|
1.514 |
5 |
9 |
|
|
1.474 |
6 |
7 |
|
|
1.347 |
7 |
8 |
|
|
1.513 |
8 |
9 |
C9H8 |
spiro[4.4]nona-1,3,6,8-tetraene |
1.520 |
1 |
2 |
|
|
1.520 |
1 |
3 |
|
|
1.520 |
1 |
4 |
|
|
1.520 |
1 |
5 |
|
|
1.345 |
2 |
6 |
|
|
1.345 |
3 |
7 |
|
|
1.345 |
4 |
8 |
|
|
1.345 |
5 |
9 |
|
|
1.480 |
6 |
7 |
|
|
1.480 |
8 |
9 |
CH3COC6H5 |
acetophenone |
1.518 |
1 |
2 |
|
|
1.504 |
2 |
3 |
|
|
1.400 |
3 |
5 |
|
|
1.402 |
3 |
6 |
|
|
1.396 |
5 |
7 |
|
|
1.392 |
6 |
8 |
|
|
1.395 |
7 |
9 |
|
|
1.398 |
8 |
9 |
C9H12 |
n-propyl benzene |
1.395 |
1 |
2 |
|
|
1.400 |
1 |
6 |
|
|
1.396 |
2 |
3 |
|
|
1.396 |
3 |
4 |
|
|
1.395 |
4 |
5 |
|
|
1.400 |
5 |
6 |
|
|
1.511 |
6 |
7 |
|
|
1.533 |
7 |
8 |
|
|
1.527 |
8 |
9 |
C9H20 |
Nonane |
1.529 |
1 |
2 |
|
|
1.529 |
1 |
3 |
|
|
1.529 |
2 |
4 |
|
|
1.529 |
3 |
5 |
|
|
1.529 |
4 |
6 |
|
|
1.529 |
5 |
7 |
|
|
1.528 |
6 |
8 |
|
|
1.528 |
7 |
9 |
C6N4- |
tetracyanoethylene anion |
1.430 |
1 |
2 |
|
|
1.423 |
1 |
3 |
|
|
1.423 |
1 |
4 |
|
|
1.423 |
2 |
5 |
|
|
1.423 |
2 |
6 |
C6N4 |
Tetracyanoethylene |
1.358 |
1 |
2 |
|
|
1.443 |
1 |
3 |
|
|
1.443 |
1 |
4 |
|
|
1.443 |
2 |
5 |
|
|
1.443 |
2 |
6 |
C4F6 |
perfluorobutadiene |
1.334 |
1 |
2 |
|
|
1.460 |
2 |
3 |
|
|
1.334 |
3 |
4 |
C10H8 |
naphthalene |
1.373 |
1 |
2 |
|
|
1.426 |
1 |
9 |
|
|
1.423 |
2 |
3 |
|
|
1.373 |
3 |
4 |
|
|
1.426 |
4 |
10 |
|
|
1.373 |
5 |
6 |
|
|
1.426 |
5 |
10 |
|
|
1.423 |
6 |
7 |
|
|
1.373 |
7 |
8 |
|
|
1.426 |
8 |
9 |
|
|
1.420 |
9 |
10 |
C10H8 |
Azulene |
1.398 |
1 |
3 |
|
|
1.398 |
1 |
4 |
|
|
1.405 |
2 |
9 |
|
|
1.405 |
2 |
10 |
|
|
1.398 |
3 |
5 |
|
|
1.398 |
4 |
6 |
|
|
1.392 |
5 |
7 |
|
|
1.392 |
6 |
8 |
|
|
1.499 |
7 |
8 |
|
|
1.405 |
7 |
9 |
|
|
1.405 |
8 |
10 |
C10H16 |
adamantane |
1.538 |
1 |
5 |
|
|
1.538 |
1 |
7 |
|
|
1.538 |
1 |
9 |
|
|
1.538 |
2 |
5 |
|
|
1.538 |
2 |
8 |
|
|
1.538 |
2 |
10 |
|
|
1.538 |
3 |
6 |
|
|
1.538 |
3 |
7 |
|
|
1.538 |
3 |
10 |
|
|
1.538 |
4 |
6 |
|
|
1.538 |
4 |
8 |
|
|
1.538 |
4 |
9 |
C3F8 |
perfluoropropane |
1.528 |
1 |
2 |
|
|
1.528 |
1 |
3 |
Fe(C5H5)2 |
ferrocene |
1.593 |
2 |
3 |
|
|
1.593 |
2 |
6 |
|
|
1.593 |
3 |
4 |
|
|
1.593 |
4 |
5 |
|
|
1.593 |
5 |
6 |
|
|
1.593 |
7 |
8 |
|
|
1.593 |
7 |
11 |
|
|
1.593 |
8 |
9 |
|
|
1.593 |
9 |
10 |
|
|
1.593 |
10 |
11 |
C6F6 |
hexafluorobenzene |
1.385 |
1 |
2 |
|
|
1.385 |
1 |
6 |
|
|
1.385 |
2 |
3 |
|
|
1.385 |
3 |
4 |
|
|
1.385 |
4 |
5 |
|
|
1.385 |
5 |
6 |
C12H8 |
Acenaphthylene |
1.390 |
1 |
2 |
|
|
1.419 |
1 |
5 |
|
|
1.419 |
1 |
6 |
|
|
1.431 |
2 |
3 |
|
|
2.573 |
3 |
4 |
|
|
1.380 |
3 |
7 |
|
|
1.380 |
4 |
8 |
|
|
1.374 |
5 |
9 |
|
|
1.482 |
5 |
11 |
|
|
1.374 |
6 |
10 |
|
|
1.482 |
6 |
12 |
|
|
1.432 |
7 |
9 |
|
|
1.432 |
8 |
10 |
|
|
1.359 |
11 |
12 |
C12H8 |
biphenylene |
1.513 |
1 |
2 |
|
|
1.425 |
1 |
3 |
|
|
1.372 |
1 |
5 |
|
|
1.425 |
2 |
4 |
|
|
1.372 |
2 |
9 |
|
|
1.513 |
3 |
4 |
|
|
1.372 |
3 |
8 |
|
|
1.372 |
4 |
12 |
|
|
1.423 |
5 |
6 |
|
|
1.389 |
6 |
7 |
|
|
1.423 |
7 |
8 |
|
|
1.423 |
9 |
10 |
|
|
1.389 |
10 |
11 |
|
|
1.423 |
11 |
12 |
C12H10 |
biphenyl |
1.488 |
1 |
2 |
|
|
1.402 |
1 |
3 |
|
|
1.402 |
1 |
4 |
|
|
1.402 |
2 |
5 |
|
|
1.402 |
2 |
6 |
|
|
1.393 |
3 |
7 |
|
|
1.393 |
4 |
8 |
|
|
1.393 |
5 |
9 |
|
|
1.393 |
6 |
10 |
|
|
1.394 |
7 |
11 |
|
|
1.394 |
8 |
11 |
|
|
1.394 |
9 |
12 |
|
|
1.394 |
10 |
12 |
C14H10 |
Phenanthrene |
1.356 |
1 |
2 |
|
|
1.444 |
1 |
4 |
|
|
1.444 |
2 |
5 |
|
|
1.417 |
3 |
4 |
|
|
1.379 |
3 |
7 |
|
|
1.416 |
4 |
8 |
|
|
1.417 |
5 |
6 |
|
|
1.416 |
5 |
9 |
|
|
1.379 |
6 |
10 |
|
|
1.412 |
7 |
11 |
|
|
1.460 |
8 |
9 |
|
|
1.417 |
8 |
12 |
|
|
1.417 |
9 |
13 |
|
|
1.412 |
10 |
14 |
|
|
1.380 |
11 |
12 |
|
|
1.380 |
13 |
14 |
C14H10 |
Anthracene |
1.364 |
1 |
2 |
|
|
1.439 |
1 |
11 |
|
|
1.436 |
2 |
3 |
|
|
1.364 |
3 |
4 |
|
|
1.439 |
4 |
12 |
|
|
1.364 |
5 |
6 |
|
|
1.439 |
5 |
13 |
|
|
1.436 |
6 |
7 |
|
|
1.364 |
7 |
8 |
|
|
1.439 |
8 |
14 |
|
|
1.400 |
9 |
11 |
|
|
1.400 |
9 |
14 |
|
|
1.400 |
10 |
12 |
|
|
1.400 |
10 |
13 |
|
|
1.434 |
11 |
12 |
|
|
1.434 |
13 |
14 |
C12H10N2 |
azobenzene |
1.397 |
3 |
5 |
|
|
1.404 |
3 |
7 |
|
|
1.397 |
4 |
6 |
|
|
1.404 |
4 |
8 |
|
|
1.397 |
5 |
9 |
|
|
1.397 |
6 |
10 |
|
|
1.392 |
7 |
11 |
|
|
1.392 |
8 |
12 |
|
|
1.395 |
9 |
13 |
|
|
1.395 |
10 |
14 |
|
|
1.402 |
11 |
13 |
|
|
1.402 |
12 |
14 |
C16H10 |
Pyrene |
1.437 |
1 |
2 |
|
|
1.422 |
1 |
3 |
|
|
1.422 |
1 |
4 |
|
|
1.422 |
2 |
5 |
|
|
1.422 |
2 |
6 |
|
|
1.402 |
3 |
7 |
|
|
1.448 |
3 |
11 |
|
|
1.402 |
4 |
8 |
|
|
1.448 |
4 |
12 |
|
|
1.402 |
5 |
9 |
|
|
1.448 |
5 |
13 |
|
|
1.402 |
6 |
10 |
|
|
1.448 |
6 |
14 |
|
|
1.394 |
7 |
15 |
|
|
1.394 |
8 |
15 |
|
|
1.394 |
9 |
16 |
|
|
1.394 |
10 |
16 |
|
|
1.356 |
11 |
14 |
|
|
1.356 |
12 |
13 |