Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
C2 |
Carbon diatomic |
1.269 |
1 |
2 |
C2+ |
carbon diatomic cation |
1.503 |
1 |
2 |
C2H- |
Ethynyl anion |
1.239 |
1 |
2 |
C2H |
Ethynyl radical |
1.209 |
1 |
2 |
HCCH- |
acetylene anion |
1.319 |
1 |
2 |
C2H2 |
Acetylene |
1.206 |
1 |
2 |
C2H2+ |
acetylene cation |
1.285 |
1 |
2 |
H2CC- |
vinylidene anion |
1.350 |
1 |
2 |
C2H3- |
vinyl anion |
1.358 |
1 |
2 |
C2H3 |
vinyl |
1.316 |
1 |
2 |
C2H3+ |
vinyl cation |
1.295 |
2 |
3 |
C2H4- |
Ethylene anion |
1.471 |
1 |
2 |
C2H4 |
Ethylene |
1.336 |
1 |
2 |
C2H4+ |
Ethylene cation |
1.455 |
1 |
2 |
C2H5- |
Ethyl anion |
1.580 |
1 |
2 |
C2H5 |
Ethyl radical |
1.520 |
1 |
2 |
C2H6 |
Ethane |
1.551 |
1 |
2 |
C2H6+ |
ethane cation |
1.475 |
1 |
2 |
C3 |
carbon trimer |
1.330 |
1 |
2 |
|
|
1.330 |
1 |
3 |
SiC2 |
Silicon dicarbide |
1.305 |
2 |
3 |
CCO |
Dicarbon monoxide |
1.382 |
1 |
2 |
HCCN |
cyanomethylene |
1.259 |
1 |
2 |
HCCO |
ketenyl radical |
1.241 |
1 |
2 |
HCCF |
Fluoroacetylene |
1.208 |
1 |
2 |
HCCCl |
Chloroacetylene |
1.209 |
1 |
2 |
HCCBr |
bromoacetylene |
1.209 |
1 |
2 |
C2H2O |
Oxirene |
1.298 |
2 |
3 |
CH2CO |
Ketene |
1.330 |
1 |
2 |
CH2CS |
Thioketene |
1.326 |
1 |
2 |
C3H3 |
cyclopropenyl radical |
1.494 |
1 |
3 |
|
|
1.494 |
1 |
4 |
|
|
1.331 |
3 |
4 |
CH3CN- |
acetonitrile anion |
1.700 |
1 |
2 |
CH3CN |
Acetonitrile |
1.500 |
1 |
2 |
CHNCH2 |
2H-Azirine |
1.475 |
2 |
3 |
HCNCH2+ |
2H-Azirine cation |
1.702 |
2 |
3 |
CHNHCH |
1H-Azirine |
1.301 |
2 |
3 |
H2CCNH |
Ethenimine |
1.322 |
1 |
2 |
HCCNH2 |
Ethynamine |
1.208 |
1 |
2 |
CH2COH+ |
ketene, protonated |
1.312 |
1 |
2 |
CH2CHF |
Ethene, fluoro- |
1.346 |
1 |
2 |
C2H3I |
Vinyl iodide |
1.340 |
1 |
2 |
CH3CCH |
propyne |
1.494 |
1 |
2 |
|
|
1.207 |
2 |
3 |
CH2CCH2 |
allene |
1.315 |
1 |
2 |
|
|
1.315 |
1 |
3 |
C3H4 |
cyclopropene |
1.520 |
1 |
2 |
|
|
1.520 |
1 |
3 |
|
|
1.312 |
2 |
3 |
CH2CHNH |
vinylazine |
1.390 |
1 |
2 |
CH3CHO |
Acetaldehyde |
1.558 |
1 |
2 |
CH3CHO+ |
acetaldehyde cation |
1.540 |
1 |
2 |
C2H4O |
Ethylene oxide |
1.505 |
2 |
3 |
C2H4O+ |
ethylene oxide cation |
1.511 |
2 |
3 |
C2H4S |
Thiirane |
1.526 |
2 |
3 |
CH2CHSH |
Ethenethiol |
1.343 |
1 |
2 |
CH3CHS |
Thioacetaldehyde |
1.544 |
1 |
2 |
CH2CH2Cl |
2-chloroethyl radical |
1.503 |
1 |
2 |
CHClCH3 |
1-chloroethyl radical |
1.525 |
1 |
2 |
C3H5 |
Allyl radical |
1.398 |
1 |
3 |
|
|
1.398 |
1 |
4 |
CH3CHOH |
1-hydroxy-ethyl radical |
1.529 |
1 |
2 |
CH3CHOH+ |
acetaldehyde, protonated |
1.514 |
1 |
2 |
C2H5Br |
Ethyl bromide |
1.555 |
1 |
2 |
C2H5I |
Ethyl iodide |
1.554 |
1 |
2 |
C3H6 |
Cyclopropane |
1.526 |
1 |
2 |
|
|
1.526 |
1 |
3 |
|
|
1.526 |
2 |
3 |
CH2CHCH3 |
Propene |
1.531 |
1 |
2 |
|
|
1.339 |
2 |
3 |
C2H6N+ |
aziridine, protonated |
1.520 |
2 |
3 |
CH3CH2OH |
Ethanol |
1.556 |
1 |
2 |
CH3CH2SH |
ethanethiol |
1.558 |
1 |
2 |
CH3CHCH3 |
Isopropyl radical |
1.525 |
1 |
2 |
|
|
1.525 |
1 |
3 |
CH3CHCH3+ |
Isopropyl cation |
1.492 |
1 |
3 |
|
|
1.492 |
1 |
4 |
C3H7 |
n-Propyl radical |
1.524 |
1 |
2 |
|
|
1.558 |
2 |
3 |
C3H7+ |
cyclopropane, protonated |
1.430 |
1 |
2 |
|
|
1.736 |
1 |
3 |
|
|
1.914 |
2 |
3 |
C3H8 |
Propane |
1.555 |
1 |
2 |
|
|
1.555 |
1 |
3 |
CH3CH2NH3+ |
ethylamine, protonated |
1.547 |
2 |
3 |
C4 |
Carbon tetramer |
1.310 |
1 |
2 |
|
|
1.349 |
1 |
3 |
|
|
1.349 |
2 |
4 |
C2N2 |
Cyanogen |
1.418 |
1 |
2 |
C3O |
Tricarbon monoxide |
1.306 |
1 |
2 |
C4H2 |
Diacetylene |
1.405 |
1 |
2 |
|
|
1.215 |
1 |
3 |
|
|
1.215 |
2 |
4 |
HNCCNH |
Ethenediimine |
1.332 |
1 |
2 |
C2H2O2 |
Ethanedial |
1.571 |
1 |
2 |
C3H2O |
Propadienal |
1.339 |
1 |
2 |
|
|
1.325 |
2 |
3 |
CHFCHClz |
(Z)-1-Chloro-2-fluoroethene |
1.352 |
1 |
2 |
CHFCHCl |
(E)-1-chloro-2-fluoroethene |
1.352 |
1 |
2 |
C2H2ClF |
1-chloro-1-fluoroethylene |
1.347 |
1 |
2 |
CHBrCHBr |
Ethene, 1,2-dibromo-, (Z)- |
1.347 |
1 |
2 |
C3H3N+ |
acrylonitrile cation |
1.427 |
1 |
3 |
|
|
1.441 |
3 |
5 |
HOCH2CN |
cyanomethanol |
1.523 |
1 |
2 |
C2H3NO |
Nitrosoethylene |
1.342 |
1 |
2 |
CH2ClCHO |
chloroacetaldehyde |
1.572 |
1 |
2 |
NH2CH2CN |
Aminoacetonitrile |
1.518 |
2 |
3 |
NH2CCNH2 |
Diaminoacetylene |
1.214 |
1 |
2 |
CH2CHCHO |
Acrolein |
1.524 |
1 |
2 |
|
|
1.344 |
2 |
3 |
CH3CHF2 |
Ethane, 1,1-difluoro- |
1.578 |
1 |
2 |
C2H4F2 |
1,2-difluoroethane |
1.585 |
1 |
2 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
1.555 |
1 |
2 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
1.574 |
1 |
2 |
CH2BrCH2Br |
Ethane, 1,2-dibromo- |
1.560 |
1 |
2 |
CH2BrCH2Cl |
1-bromo-2-chloroethane |
1.557 |
1 |
2 |
C2H5CN |
ethyl cyanide |
1.560 |
1 |
2 |
|
|
1.506 |
2 |
3 |
CH3CHNOH |
Acetaldoxime |
1.533 |
1 |
2 |
CH3COCH2 |
Acetonyl radical |
1.435 |
1 |
3 |
|
|
1.563 |
1 |
4 |
CH3C(OH)=NH |
Ethaninidic acid |
1.545 |
1 |
2 |
CH3CSNH2 |
Ethanethioamide |
1.555 |
1 |
3 |
CH2FCH2OH |
2-fluoroethanol |
1.587 |
1 |
2 |
CH2CHCH2F |
Allyl Fluoride |
1.549 |
1 |
2 |
|
|
1.337 |
2 |
3 |
CH2ClCH2OH |
2-Chloroethanol |
1.562 |
1 |
2 |
CHCCH2CH3 |
1-Butyne |
1.208 |
1 |
2 |
|
|
1.499 |
2 |
3 |
|
|
1.561 |
3 |
4 |
C4H6 |
1-Methylcyclopropene |
1.519 |
2 |
3 |
|
|
1.102 |
2 |
6 |
|
|
2.278 |
3 |
6 |
|
|
3.379 |
3 |
10 |
C4H6 |
Bicyclo[1.1.0]butane |
1.507 |
1 |
2 |
|
|
1.524 |
1 |
3 |
|
|
1.524 |
1 |
4 |
|
|
1.524 |
2 |
3 |
|
|
1.524 |
2 |
4 |
H2NCHCHNH2 |
diaminoethylene |
1.349 |
1 |
2 |
CH3COCH3 |
Acetone |
1.565 |
1 |
3 |
|
|
1.565 |
1 |
4 |
C3H6O |
2-Propen-1-ol |
1.539 |
1 |
2 |
|
|
1.339 |
2 |
3 |
CH3CH2CHO |
Propanal |
1.552 |
1 |
2 |
|
|
1.564 |
2 |
3 |
C3H6O |
Oxetane |
1.563 |
2 |
3 |
|
|
1.563 |
2 |
4 |
C3H5OH |
Cyclopropanol |
1.528 |
1 |
2 |
|
|
1.540 |
1 |
3 |
|
|
1.530 |
2 |
3 |
C3H6O |
Acetone enol |
1.538 |
1 |
2 |
|
|
1.349 |
2 |
3 |
CH2ClCH2OH2+ |
2-chloroethanol, protonated |
1.561 |
1 |
2 |
CH3CHCHCH2 |
methylallyl radical |
1.397 |
1 |
2 |
|
|
1.402 |
2 |
3 |
|
|
1.525 |
3 |
4 |
HOCH2CH2NH2 |
monoethanolamine |
1.573 |
2 |
3 |
CH3CHFCH3 |
2-Fluoropropane |
1.569 |
1 |
4 |
|
|
1.569 |
1 |
5 |
CH2FCH2CH3 |
1-Fluoropropane |
1.570 |
1 |
2 |
|
|
1.553 |
2 |
3 |
CH3CHClCH3 |
Propane, 2-chloro- |
1.556 |
2 |
3 |
|
|
1.556 |
2 |
4 |
CH2CHCH2CH3 |
1-Butene |
1.559 |
1 |
2 |
|
|
1.536 |
2 |
3 |
|
|
1.339 |
3 |
4 |
C4H8 |
methylcyclopropane |
1.540 |
1 |
2 |
|
|
1.098 |
1 |
3 |
|
|
1.530 |
1 |
4 |
C4H8 |
cyclobutane |
1.572 |
1 |
3 |
|
|
1.572 |
1 |
4 |
|
|
1.572 |
2 |
3 |
|
|
1.572 |
2 |
4 |
C3H7OH |
1-Propanol |
1.554 |
1 |
2 |
|
|
1.561 |
2 |
3 |
CH3OC2H5 |
Ethane, methoxy- |
1.555 |
3 |
4 |
NH2CH2CH2CH3 |
1-Propanamine |
1.554 |
1 |
2 |
|
|
1.567 |
2 |
3 |
CH3CH2CH2CH3 |
Butane |
1.559 |
1 |
2 |
|
|
1.555 |
1 |
3 |
|
|
1.555 |
2 |
4 |
C3H7NH3+ |
n-propylamine, protonated |
1.556 |
1 |
2 |
|
|
1.554 |
2 |
3 |
C3O2 |
Carbon suboxide |
1.288 |
1 |
2 |
|
|
1.288 |
1 |
3 |
CHCl2CHO |
dichloroacetaldehyde |
1.588 |
1 |
2 |
CH2ClCCCl |
1,3-dichloropropyne |
1.212 |
1 |
2 |
|
|
1.488 |
2 |
3 |
CHCl2CCH |
3,3-dichloropropyne |
1.211 |
1 |
2 |
|
|
1.483 |
2 |
3 |
C2H2N2O |
Furazan |
1.431 |
4 |
5 |
C3H3N2- |
imidizolyl anion |
1.411 |
4 |
5 |
C3H3N2 |
imidazolyl radical |
1.495 |
4 |
5 |
C3H3NO |
Isoxazole |
1.438 |
1 |
2 |
|
|
1.376 |
1 |
3 |
C3H3NO |
Oxazole |
1.383 |
4 |
5 |
C3H3NS |
Thiazole |
1.370 |
3 |
5 |
CHF2CH2F |
Ethane, 1,1,2-trifluoro |
1.607 |
1 |
2 |
C5H4 |
pentatetraene |
1.287 |
1 |
2 |
|
|
1.287 |
1 |
3 |
|
|
1.326 |
2 |
4 |
|
|
1.326 |
3 |
5 |
C3H4N2 |
1H-Imidazole |
1.380 |
3 |
5 |
C3H4N2 |
4H-Imidazole |
1.538 |
4 |
5 |
C3H4N2 |
2H-Imidazole |
1.479 |
4 |
5 |
C4H4N- |
pyrrolide anion |
1.409 |
2 |
4 |
|
|
1.409 |
3 |
5 |
|
|
1.422 |
4 |
5 |
C4H4N |
pyrrolide radical |
1.489 |
2 |
4 |
|
|
1.489 |
3 |
5 |
|
|
1.367 |
4 |
5 |
CH3COCCH |
3-butyn-2-one |
1.563 |
1 |
2 |
|
|
1.503 |
2 |
4 |
|
|
1.213 |
4 |
5 |
C4H4Se |
selenophene |
1.369 |
2 |
4 |
|
|
1.369 |
3 |
5 |
|
|
1.460 |
4 |
5 |
C4H5N |
Pyrrole |
1.386 |
3 |
5 |
|
|
1.386 |
4 |
6 |
|
|
1.441 |
5 |
6 |
CH3OCH2CN |
Methoxyacetonitrile |
1.524 |
3 |
4 |
CH2CClCHCH2 |
1,3-Butadiene, 2-chloro- |
1.349 |
1 |
2 |
|
|
1.499 |
2 |
3 |
|
|
1.344 |
3 |
4 |
C5H6 |
Propellane |
1.562 |
1 |
2 |
|
|
1.562 |
1 |
5 |
|
|
1.562 |
2 |
3 |
|
|
1.721 |
2 |
5 |
|
|
2.257 |
3 |
4 |
|
|
1.562 |
3 |
5 |
|
|
1.562 |
4 |
5 |
C4H6N+ |
pyrrole, protonated |
1.350 |
2 |
4 |
|
|
1.350 |
3 |
5 |
|
|
1.502 |
4 |
5 |
C4H6N+ |
pyrrole, beta-protonated |
1.525 |
2 |
4 |
|
|
1.354 |
3 |
5 |
|
|
1.532 |
4 |
5 |
C4H6N+ |
pyrrole, alpha-protonated |
1.529 |
2 |
4 |
|
|
1.469 |
3 |
5 |
|
|
1.370 |
4 |
5 |
CH3CH2COOH |
Propanoic Acid |
1.564 |
1 |
2 |
|
|
1.553 |
2 |
3 |
HCOOC2H5 |
Ethyl formate |
1.553 |
1 |
2 |
CH2CHSCHCH2 |
Divinyl sulfide |
1.342 |
2 |
4 |
|
|
1.342 |
3 |
5 |
CH2FCH2CH2F |
1,3-difluoropropane |
1.569 |
1 |
2 |
|
|
1.569 |
1 |
3 |
CH3CCl2CH3 |
Propane, 2,2-dichloro- |
1.560 |
1 |
4 |
|
|
1.560 |
1 |
5 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
1.512 |
2 |
3 |
|
|
1.565 |
3 |
4 |
|
|
1.565 |
3 |
5 |
CH3CH2CH2CN |
Butanenitrile |
1.505 |
2 |
3 |
|
|
1.566 |
3 |
4 |
|
|
1.554 |
4 |
5 |
CH2ClCHCHCH3 |
2-Butene, 1-chloro- |
1.525 |
1 |
2 |
|
|
1.344 |
2 |
3 |
|
|
1.530 |
3 |
4 |
C5H8 |
Bicyclo[1.1.1]pentane |
1.575 |
1 |
2 |
|
|
1.575 |
1 |
3 |
|
|
1.575 |
1 |
4 |
|
|
1.575 |
2 |
5 |
|
|
1.575 |
3 |
5 |
|
|
1.575 |
4 |
5 |
C5H8 |
Ethenylcyclopropane |
1.512 |
1 |
2 |
|
|
1.537 |
1 |
4 |
|
|
1.537 |
1 |
5 |
|
|
1.341 |
2 |
3 |
|
|
1.522 |
4 |
5 |
C4H10O |
1-Butanol |
1.561 |
1 |
2 |
|
|
1.559 |
2 |
3 |
|
|
1.555 |
3 |
4 |
C4H10O |
Methyl propyl ether |
1.560 |
3 |
4 |
|
|
1.554 |
4 |
5 |
C(CH3)3SH |
2-Propanethiol, 2-methyl- |
1.565 |
1 |
3 |
|
|
1.567 |
1 |
4 |
|
|
1.567 |
1 |
5 |
C4H9SH |
1-Butanethiol |
1.560 |
2 |
3 |
|
|
1.560 |
3 |
4 |
|
|
1.555 |
4 |
5 |
NH(C2H5)2 |
diethylamine |
1.554 |
2 |
4 |
|
|
1.554 |
3 |
5 |
C4F2 |
difluorobutadiyne |
1.395 |
1 |
2 |
|
|
1.218 |
1 |
3 |
|
|
1.218 |
2 |
4 |
CF2CCl2 |
difluorodichloroethylene |
1.370 |
1 |
2 |
ClCOClCO |
Oxalyl chloride |
1.596 |
1 |
2 |
C2ClF3 |
Ethene, chlorotrifluoro- |
1.372 |
1 |
2 |
CFClCFCl |
cis-1,2-dichloro-1,2-difluoroethylene |
1.370 |
1 |
2 |
CFClCClF |
trans-1,2-dichloro-1,2-difluoroethylene |
1.367 |
1 |
2 |
C2Br4 |
tetrabromoethene |
1.369 |
1 |
2 |
C6H2 |
hexatriyne |
1.225 |
1 |
2 |
|
|
1.398 |
1 |
3 |
|
|
1.398 |
2 |
4 |
|
|
1.217 |
3 |
5 |
|
|
1.217 |
4 |
6 |
C4H2N2 |
Fumaronitrile |
1.359 |
1 |
2 |
|
|
1.464 |
1 |
3 |
|
|
1.464 |
2 |
4 |
C2H2O4 |
Oxalic Acid |
1.576 |
1 |
2 |
C3H2O3 |
vinylene carbonate |
1.352 |
5 |
6 |
CF3COOH |
trifluoroacetic acid |
1.631 |
1 |
2 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
1.610 |
1 |
2 |
CH2ClCCl3 |
1,1,1,2-tetrachloroethane |
1.578 |
1 |
2 |
CHFClCHFCl |
1,2-dichloro-1,2-difluoroethane RR |
1.607 |
1 |
2 |
CHFClCHClF |
ethane, 1,2-dichloro-1,2-difluoro- |
1.603 |
1 |
2 |
C4H3ClO |
Furan, 2-chloro |
1.379 |
1 |
2 |
|
|
1.451 |
2 |
3 |
|
|
1.375 |
3 |
4 |
C2H4CO3 |
Ethylene carbonate |
1.577 |
5 |
6 |
C2H4N2S2 |
Ethanedithioamide |
1.571 |
1 |
2 |
C2H5NO3 |
Nitric acid, ethyl ester |
1.554 |
5 |
6 |
C6H6 |
Benzene |
1.410 |
1 |
2 |
|
|
1.410 |
1 |
6 |
|
|
1.410 |
2 |
3 |
|
|
1.410 |
3 |
4 |
|
|
1.410 |
4 |
5 |
|
|
1.410 |
5 |
6 |
C6H6 |
Prismane |
1.544 |
1 |
2 |
|
|
1.544 |
1 |
3 |
|
|
1.578 |
1 |
4 |
|
|
1.544 |
2 |
3 |
|
|
1.578 |
2 |
6 |
|
|
1.578 |
3 |
5 |
|
|
1.544 |
4 |
5 |
|
|
1.544 |
4 |
6 |
|
|
1.544 |
5 |
6 |
C6H6 |
Benzvalene |
1.477 |
1 |
2 |
|
|
1.550 |
1 |
3 |
|
|
1.550 |
1 |
4 |
|
|
1.550 |
2 |
3 |
|
|
1.550 |
2 |
4 |
|
|
1.532 |
3 |
5 |
|
|
1.532 |
4 |
6 |
|
|
1.347 |
5 |
6 |
C6H6 |
Hexa-1,5-diene-3-yne |
1.218 |
1 |
2 |
|
|
1.456 |
1 |
3 |
|
|
1.456 |
2 |
4 |
|
|
1.349 |
3 |
5 |
|
|
1.349 |
4 |
6 |
C6H6 |
Trimethylenecycopropane |
1.471 |
1 |
2 |
|
|
1.471 |
1 |
3 |
|
|
1.340 |
1 |
4 |
|
|
1.471 |
2 |
3 |
|
|
1.340 |
2 |
5 |
|
|
1.340 |
3 |
6 |
C6H6 |
Dewar Benzene |
1.593 |
1 |
2 |
|
|
1.103 |
1 |
3 |
|
|
1.553 |
1 |
5 |
|
|
1.553 |
1 |
6 |
|
|
1.103 |
2 |
4 |
C6H6 |
1,2,4,5-Hexatetraene |
1.502 |
1 |
2 |
|
|
1.325 |
1 |
3 |
|
|
1.325 |
2 |
4 |
|
|
1.314 |
3 |
5 |
|
|
1.314 |
4 |
6 |
C5H6N+ |
Pyridinium |
1.405 |
2 |
4 |
|
|
1.405 |
3 |
5 |
|
|
1.419 |
4 |
6 |
|
|
1.419 |
5 |
6 |
C4H6O2 |
γ–Butyrolactone |
1.578 |
1 |
2 |
|
|
1.551 |
2 |
3 |
|
|
1.568 |
3 |
4 |
C5H6O |
Pentadienal |
1.517 |
1 |
3 |
|
|
1.356 |
3 |
4 |
|
|
1.487 |
4 |
5 |
|
|
1.348 |
5 |
6 |
C6H7+ |
benzene, protonated |
1.512 |
1 |
2 |
|
|
1.512 |
1 |
3 |
|
|
1.396 |
2 |
4 |
|
|
1.396 |
3 |
5 |
|
|
1.441 |
4 |
6 |
|
|
1.441 |
5 |
6 |
C5H8O |
Cyclopentanone |
1.578 |
2 |
3 |
|
|
1.578 |
2 |
4 |
|
|
1.556 |
3 |
5 |
|
|
1.556 |
4 |
6 |
|
|
1.565 |
5 |
6 |
C4H8O2 |
Ethyl acetate |
1.560 |
1 |
2 |
|
|
1.553 |
5 |
6 |
C5H8O |
Methyl cyclopropyl ketone |
1.564 |
2 |
3 |
|
|
1.549 |
2 |
4 |
|
|
1.536 |
4 |
5 |
|
|
1.536 |
4 |
6 |
|
|
1.519 |
5 |
6 |
C4H8O2 |
Butanoic acid |
1.562 |
1 |
2 |
|
|
1.562 |
2 |
3 |
|
|
1.555 |
3 |
4 |
C6H10 |
1,5-Hexadiene |
1.570 |
1 |
2 |
|
|
1.535 |
1 |
3 |
|
|
1.535 |
2 |
4 |
|
|
1.339 |
3 |
5 |
|
|
1.339 |
4 |
6 |
C6H10 |
3-Hexyne |
1.210 |
1 |
2 |
|
|
1.498 |
1 |
3 |
|
|
1.498 |
2 |
4 |
|
|
1.562 |
3 |
5 |
|
|
1.562 |
4 |
6 |
C5H10O |
2-methylbutyraldehyde |
1.572 |
1 |
2 |
|
|
1.568 |
2 |
3 |
|
|
1.556 |
2 |
5 |
|
|
1.555 |
3 |
4 |
C5H10O |
3-Pentanone |
1.573 |
2 |
3 |
|
|
1.573 |
2 |
4 |
|
|
1.552 |
3 |
5 |
|
|
1.552 |
4 |
6 |
C6H12 |
2,3-dimethylbut-1-ene |
1.343 |
1 |
2 |
|
|
1.552 |
2 |
3 |
|
|
1.539 |
2 |
4 |
|
|
1.563 |
3 |
5 |
|
|
1.563 |
3 |
6 |
C6H12 |
hex-1-ene |
1.339 |
1 |
2 |
|
|
1.535 |
2 |
3 |
|
|
1.564 |
3 |
4 |
|
|
1.559 |
4 |
5 |
|
|
1.555 |
5 |
6 |
C6H12 |
(Z)-hex-3-ene |
1.344 |
1 |
2 |
|
|
1.535 |
1 |
3 |
|
|
1.535 |
2 |
4 |
|
|
1.560 |
3 |
5 |
|
|
1.560 |
4 |
6 |
C6H12 |
(E)-hex-3-ene |
1.342 |
1 |
2 |
|
|
1.535 |
1 |
3 |
|
|
1.535 |
2 |
4 |
|
|
1.560 |
3 |
5 |
|
|
1.560 |
4 |
6 |
CF3COF |
trifluoroacetyl fluoride |
1.645 |
1 |
2 |
F2CCCF2 |
tetrafluoroallene |
1.323 |
1 |
2 |
|
|
1.323 |
1 |
3 |
CF3COO- |
trifluoro acetate anion |
1.835 |
1 |
2 |
CH(CN)3 |
tricyanomethane |
1.517 |
1 |
3 |
|
|
1.517 |
1 |
4 |
|
|
1.517 |
1 |
5 |
HN=C=C(CN)2 |
Dicyanoketenimine |
1.354 |
1 |
2 |
|
|
1.466 |
1 |
4 |
|
|
1.466 |
1 |
5 |
CF3CHF2 |
pentafluoroethane |
1.651 |
1 |
2 |
C5H4O2 |
furfural |
1.380 |
2 |
3 |
|
|
1.443 |
3 |
5 |
|
|
1.388 |
4 |
5 |
|
|
1.513 |
4 |
6 |
C6H6O |
2,5-Cyclohexadienone |
1.524 |
1 |
3 |
|
|
1.524 |
1 |
4 |
|
|
1.531 |
2 |
5 |
|
|
1.531 |
2 |
6 |
|
|
1.347 |
3 |
5 |
|
|
1.347 |
4 |
6 |
C7H7+ |
cycloheptatrienyl cation |
1.421 |
1 |
2 |
|
|
1.421 |
1 |
7 |
|
|
1.421 |
2 |
3 |
|
|
1.421 |
3 |
4 |
|
|
1.421 |
4 |
5 |
|
|
1.421 |
5 |
6 |
|
|
1.421 |
6 |
7 |
HO2CCHNH2CH2OH |
Serine |
1.568 |
1 |
4 |
|
|
1.566 |
4 |
5 |
C5H8O2 |
Acetylacetone |
1.575 |
1 |
2 |
|
|
1.575 |
1 |
3 |
|
|
1.563 |
2 |
4 |
|
|
1.563 |
3 |
5 |
C7H10 |
Norbornene |
1.567 |
1 |
2 |
|
|
1.567 |
1 |
3 |
|
|
1.548 |
2 |
4 |
|
|
1.582 |
2 |
6 |
|
|
1.548 |
3 |
5 |
|
|
1.582 |
3 |
7 |
|
|
1.345 |
4 |
5 |
|
|
1.576 |
6 |
7 |
C6H12O |
Oxepane |
1.576 |
2 |
3 |
|
|
1.562 |
3 |
4 |
|
|
1.561 |
4 |
5 |
|
|
1.558 |
5 |
6 |
|
|
1.568 |
6 |
7 |
C2Cl6 |
hexachloroethane |
1.624 |
1 |
2 |
C6H4F2 |
1,4-difluorobenzene |
1.422 |
1 |
3 |
|
|
1.422 |
1 |
4 |
|
|
1.422 |
2 |
5 |
|
|
1.422 |
2 |
6 |
|
|
1.404 |
3 |
6 |
|
|
1.404 |
4 |
5 |
C6H4Cl2 |
1,2-dichlorobenzene |
1.420 |
1 |
2 |
|
|
1.414 |
1 |
3 |
|
|
1.414 |
2 |
4 |
|
|
1.409 |
3 |
5 |
|
|
1.409 |
4 |
6 |
|
|
1.411 |
5 |
6 |
C6H4Cl2 |
1,4-dichlorobenzene |
1.414 |
1 |
3 |
|
|
1.414 |
1 |
4 |
|
|
1.414 |
2 |
5 |
|
|
1.414 |
2 |
6 |
|
|
1.410 |
3 |
6 |
|
|
1.410 |
4 |
5 |
C6H4Cl2 |
1,3-dichlorobenzene |
1.410 |
1 |
2 |
|
|
1.410 |
1 |
3 |
|
|
1.414 |
2 |
4 |
|
|
1.414 |
3 |
5 |
|
|
1.413 |
4 |
6 |
|
|
1.413 |
5 |
6 |
C6H5NO |
nitrosobenzene |
1.413 |
1 |
2 |
|
|
1.413 |
1 |
6 |
|
|
1.407 |
2 |
3 |
|
|
1.413 |
3 |
4 |
|
|
1.411 |
4 |
5 |
|
|
1.410 |
5 |
6 |
C8H6 |
Calicene |
1.355 |
1 |
2 |
|
|
1.488 |
1 |
5 |
|
|
1.488 |
1 |
6 |
|
|
1.467 |
2 |
3 |
|
|
1.467 |
2 |
4 |
|
|
1.346 |
3 |
4 |
|
|
1.366 |
5 |
7 |
|
|
1.366 |
6 |
8 |
|
|
1.484 |
7 |
8 |
C6H5CHO |
benzaldehyde |
1.417 |
1 |
2 |
|
|
1.415 |
1 |
6 |
|
|
1.530 |
1 |
7 |
|
|
1.407 |
2 |
3 |
|
|
1.412 |
3 |
4 |
|
|
1.411 |
4 |
5 |
|
|
1.409 |
5 |
6 |
C8H8 |
cubane |
1.587 |
1 |
2 |
|
|
1.587 |
1 |
3 |
|
|
1.587 |
1 |
5 |
|
|
1.587 |
2 |
4 |
|
|
1.587 |
2 |
6 |
|
|
1.587 |
3 |
4 |
|
|
1.587 |
3 |
7 |
|
|
1.587 |
4 |
8 |
|
|
1.587 |
5 |
6 |
|
|
1.587 |
5 |
7 |
|
|
1.587 |
6 |
8 |
|
|
1.587 |
7 |
8 |
C5H9NO2 |
Proline |
1.567 |
1 |
2 |
|
|
1.582 |
1 |
6 |
|
|
1.571 |
2 |
3 |
|
|
1.560 |
3 |
4 |
C6H12N2 |
Triethylenediamine |
1.582 |
3 |
6 |
|
|
1.582 |
4 |
8 |
|
|
1.582 |
5 |
7 |
C8H14 |
Bicyclo[2.2.2]octane |
1.563 |
1 |
3 |
|
|
1.563 |
1 |
4 |
|
|
1.563 |
1 |
5 |
|
|
1.563 |
2 |
6 |
|
|
1.563 |
2 |
7 |
|
|
1.563 |
2 |
8 |
|
|
1.572 |
3 |
6 |
|
|
1.572 |
4 |
8 |
|
|
1.572 |
5 |
7 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
1.607 |
1 |
2 |
|
|
1.569 |
1 |
3 |
|
|
1.569 |
1 |
4 |
|
|
1.569 |
1 |
5 |
|
|
1.569 |
2 |
6 |
|
|
1.569 |
2 |
7 |
|
|
1.569 |
2 |
8 |
C(CN)4 |
tetracyanomethane |
1.525 |
1 |
2 |
|
|
1.525 |
1 |
3 |
|
|
1.525 |
1 |
4 |
|
|
1.525 |
1 |
5 |
C3F6 |
hexafluoropropene |
1.373 |
1 |
2 |
|
|
1.588 |
2 |
3 |
C6H3F3 |
Benzene trifluoride 123 |
1.442 |
1 |
2 |
|
|
1.442 |
1 |
3 |
|
|
1.425 |
2 |
4 |
|
|
1.425 |
3 |
5 |
|
|
1.411 |
4 |
6 |
|
|
1.411 |
5 |
6 |
C9H20 |
Nonane |
1.560 |
1 |
2 |
|
|
1.560 |
1 |
3 |
|
|
1.559 |
2 |
4 |
|
|
1.559 |
3 |
5 |
|
|
1.560 |
4 |
6 |
|
|
1.560 |
5 |
7 |
|
|
1.555 |
6 |
8 |
|
|
1.555 |
7 |
9 |
C10H8 |
naphthalene |
1.386 |
1 |
2 |
|
|
1.444 |
1 |
9 |
|
|
1.437 |
2 |
3 |
|
|
1.386 |
3 |
4 |
|
|
1.444 |
4 |
10 |
|
|
1.386 |
5 |
6 |
|
|
1.444 |
5 |
10 |
|
|
1.437 |
6 |
7 |
|
|
1.386 |
7 |
8 |
|
|
1.444 |
8 |
9 |
|
|
1.441 |
9 |
10 |
C10H8 |
Azulene |
1.414 |
1 |
3 |
|
|
1.414 |
1 |
4 |
|
|
1.417 |
2 |
9 |
|
|
1.417 |
2 |
10 |
|
|
1.414 |
3 |
5 |
|
|
1.414 |
4 |
6 |
|
|
1.411 |
5 |
7 |
|
|
1.411 |
6 |
8 |
|
|
1.528 |
7 |
8 |
|
|
1.420 |
7 |
9 |
|
|
1.420 |
8 |
10 |
C10H22 |
Decane |
1.560 |
1 |
2 |
|
|
1.560 |
1 |
3 |
|
|
1.560 |
2 |
4 |
|
|
1.559 |
3 |
5 |
|
|
1.559 |
4 |
6 |
|
|
1.560 |
5 |
7 |
|
|
1.560 |
6 |
8 |
|
|
1.555 |
7 |
9 |
|
|
1.555 |
8 |
10 |
C12H8 |
biphenylene |
1.534 |
1 |
2 |
|
|
1.446 |
1 |
3 |
|
|
1.385 |
1 |
5 |
|
|
1.446 |
2 |
4 |
|
|
1.385 |
2 |
9 |
|
|
1.534 |
3 |
4 |
|
|
1.385 |
3 |
8 |
|
|
1.385 |
4 |
12 |
|
|
1.438 |
5 |
6 |
|
|
1.401 |
6 |
7 |
|
|
1.438 |
7 |
8 |
|
|
1.438 |
9 |
10 |
|
|
1.401 |
10 |
11 |
|
|
1.438 |
11 |
12 |
C6H12O6 |
Inositol |
1.591 |
1 |
4 |
|
|
1.591 |
1 |
5 |
|
|
1.591 |
2 |
5 |
|
|
1.591 |
2 |
6 |
|
|
1.591 |
3 |
4 |
|
|
1.591 |
3 |
6 |
C12H10N2 |
azobenzene |
1.417 |
3 |
5 |
|
|
1.419 |
3 |
7 |
|
|
1.417 |
4 |
6 |
|
|
1.419 |
4 |
8 |
|
|
1.409 |
5 |
9 |
|
|
1.409 |
6 |
10 |
|
|
1.406 |
7 |
11 |
|
|
1.406 |
8 |
12 |
|
|
1.410 |
9 |
13 |
|
|
1.410 |
10 |
14 |
|
|
1.413 |
11 |
13 |
|
|
1.413 |
12 |
14 |
C19H16 |
Triphenylmethane |
1.558 |
1 |
3 |
|
|
1.558 |
1 |
4 |
|
|
1.558 |
1 |
5 |
|
|
1.415 |
3 |
6 |
|
|
1.417 |
3 |
9 |
|
|
1.415 |
4 |
7 |
|
|
1.417 |
4 |
10 |
|
|
1.415 |
5 |
8 |
|
|
1.417 |
5 |
11 |
|
|
1.409 |
6 |
12 |
|
|
1.409 |
7 |
13 |
|
|
1.409 |
8 |
14 |
|
|
1.408 |
9 |
15 |
|
|
1.408 |
10 |
16 |
|
|
1.408 |
11 |
17 |
|
|
1.409 |
12 |
18 |
|
|
1.409 |
13 |
19 |
|
|
1.409 |
14 |
20 |
|
|
1.410 |
15 |
18 |
|
|
1.410 |
16 |
19 |
|
|
1.410 |
17 |
20 |
C60 |
Buckminsterfullerene |
1.478 |
1 |
2 |
|
|
1.478 |
1 |
5 |
|
|
1.415 |
1 |
58 |
|
|
1.478 |
2 |
3 |
|
|
1.415 |
2 |
15 |
|
|
1.478 |
3 |
4 |
|
|
1.415 |
3 |
12 |
|
|
1.478 |
4 |
5 |
|
|
1.415 |
4 |
9 |
|
|
1.415 |
5 |
6 |
|
|
1.478 |
6 |
7 |
|
|
1.478 |
6 |
60 |
|
|
1.415 |
7 |
8 |
|
|
1.478 |
7 |
29 |
|
|
1.478 |
8 |
9 |
|
|
1.478 |
8 |
26 |
|
|
1.478 |
9 |
10 |
|
|
1.415 |
10 |
11 |
|
|
1.478 |
10 |
25 |
|
|
1.478 |
11 |
12 |
|
|
1.478 |
11 |
22 |
|
|
1.478 |
12 |
13 |
|
|
1.415 |
13 |
14 |
|
|
1.478 |
13 |
21 |
|
|
1.478 |
14 |
15 |
|
|
1.478 |
14 |
18 |
|
|
1.478 |
15 |
16 |
|
|
1.478 |
16 |
17 |
|
|
1.415 |
16 |
57 |
|
|
1.478 |
17 |
18 |
|
|
1.415 |
17 |
43 |
|
|
1.415 |
18 |
19 |
|
|
1.478 |
19 |
20 |
|
|
1.478 |
19 |
41 |
|
|
1.415 |
20 |
21 |
|
|
1.478 |
20 |
39 |
|
|
1.478 |
21 |
22 |
|
|
1.415 |
22 |
23 |
|
|
1.478 |
23 |
24 |
|
|
1.478 |
23 |
38 |
|
|
1.415 |
24 |
25 |
|
|
1.478 |
24 |
36 |
|
|
1.478 |
25 |
26 |
|
|
1.415 |
26 |
27 |
|
|
1.478 |
27 |
28 |
|
|
1.478 |
27 |
35 |
|
|
1.415 |
28 |
29 |
|
|
1.478 |
28 |
33 |
|
|
1.478 |
29 |
30 |
|
|
1.415 |
30 |
31 |
|
|
1.478 |
30 |
60 |
|
|
1.478 |
31 |
32 |
|
|
1.478 |
31 |
54 |
|
|
1.415 |
32 |
33 |
|
|
1.478 |
32 |
52 |
|
|
1.478 |
33 |
34 |
|
|
1.478 |
34 |
35 |
|
|
1.415 |
34 |
50 |
|
|
1.415 |
35 |
36 |
|
|
1.478 |
36 |
37 |
|
|
1.478 |
37 |
38 |
|
|
1.415 |
37 |
49 |
|
|
1.415 |
38 |
39 |
|
|
1.478 |
39 |
40 |
|
|
1.478 |
40 |
41 |
|
|
1.415 |
40 |
48 |
|
|
1.415 |
41 |
42 |
|
|
1.478 |
42 |
43 |
|
|
1.478 |
42 |
46 |
|
|
1.478 |
43 |
44 |
|
|
1.478 |
44 |
45 |
|
|
1.415 |
44 |
56 |
|
|
1.478 |
45 |
46 |
|
|
1.415 |
45 |
53 |
|
|
1.415 |
46 |
47 |
|
|
1.478 |
47 |
48 |
|
|
1.478 |
47 |
51 |
|
|
1.478 |
48 |
49 |
|
|
1.478 |
49 |
50 |
|
|
1.478 |
50 |
51 |
|
|
1.415 |
51 |
52 |
|
|
1.478 |
52 |
53 |
|
|
1.478 |
53 |
54 |
|
|
1.415 |
54 |
55 |
|
|
1.478 |
55 |
56 |
|
|
1.478 |
55 |
59 |
|
|
1.478 |
56 |
57 |
|
|
1.478 |
57 |
58 |
|
|
1.478 |
58 |
59 |
|
|
1.415 |
59 |
60 |