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Compare Calculated Bonds for C-C

17 01 10 14 40

MP2/6-31G(2df,p)

Histogram of Bond lengths (in Å) vs number of species


Values greater than 3.20 are in the 3.20 bin. Values less than 0.80 are in the 0.80 bin.

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histogram chart 400 line line line line line line line line line line histogram chart line line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 300 line line line line line line line line line line histogram chart line line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 200 line line line line line line line line line line histogram chart line line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 100 line line line line line line line line line line histogram chart line line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 0 line line line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line line line line line line line histogram chart line
0.80 1.00 1.20 1.40 1.60 1.80 2.00 2.20 2.40 2.60 2.80 3.00 3.20
bond lengths (Å)

Summary: (Å)
Average bond length Standard deviation
1.456 0.125

  Species Name Bond Length (Å)
Lowest value C3H6O 2-Propen-1-ol 0.960
Highest value C4H6 1-Methylcyclopropene 3.329

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
C2 Carbon diatomic 1.261 1 2
C2+ carbon diatomic cation 1.404 1 2
C2H- Ethynyl anion 1.256 1 2
C2H Ethynyl radical 1.174 1 2
C2H+ Ethynyl cation 1.231 1 2
HCCH- acetylene anion 1.321 1 2
C2H2 Acetylene 1.212 1 2
C2H2+ acetylene cation 1.254 1 2
H2CC- vinylidene anion 1.330 1 2
CCH2 vinylidene 1.304 1 2
C2H3- vinyl anion 1.360 1 2
C2H3 vinyl 1.281 1 2
C2H3+ vinyl cation 1.230 2 3
C2H4- Ethylene anion 1.452 1 2
C2H4 Ethylene 1.333 1 2
C2H4+ Ethylene cation 1.415 1 2
C2H5- Ethyl anion 1.539 1 2
C2H5 Ethyl radical 1.490 1 2
C2H5+ Ethyl cation 1.382 2 3
C2H6 Ethane 1.526 1 2
C2H6+ ethane cation 1.435 1 2
C3 carbon trimer 1.300 1 2
    1.300 1 3
SiC2 Silicon dicarbide 1.285 2 3
CCO Dicarbon monoxide 1.371 1 2
HCCN cyanomethylene 1.368 1 2
HCCO ketenyl radical 1.314 1 2
HCCF Fluoroacetylene 1.204 1 2
HCCF+ fluoroacetylene cation 1.244 1 2
HCCCl Chloroacetylene 1.213 1 2
HCCBr bromoacetylene 1.214 1 2
C2H2O Oxirene 1.273 2 3
CH2CO Ketene 1.313 1 2
HCCOH ethynol 1.209 1 2
CH2CS Thioketene 1.313 1 2
C3H3- Propargyl anion 1.352 1 2
    1.277 2 3
C3H3 Propargyl radical 1.385 1 2
    1.194 2 3
C3H3+ Propargyl cation 1.353 1 2
    1.228 2 3
C3H3 cyclopropenyl radical 1.462 1 3
    1.462 1 4
    1.319 3 4
C3H3+ cyclopropenyl cation 1.367 1 2
    1.367 1 3
    1.367 2 3
CH3CN- acetonitrile anion 1.582 1 2
CH3CN Acetonitrile 1.459 1 2
CH3CN+ Acetonitrile cation 1.406 1 2
CHNCH2 2H-Azirine 1.440 2 3
HCNCH2+ 2H-Azirine cation 1.710 2 3
CHNHCH 1H-Azirine 1.282 2 3
H2CCNH Ethenimine 1.312 1 2
HCCNH2 Ethynamine 1.212 1 2
CH3CO Acetyl radical 1.514 1 2
CH3CO+ acetyl cation 1.434 1 2
CH2CHO Vinyloxy radical 1.460 1 3
CH2COH+ ketene, protonated 1.278 1 2
CH2CHF Ethene, fluoro- 1.325 1 2
C2H3Cl Ethene, chloro- 1.329 1 2
C2H3Br vinyl bromide 1.329 1 2
CH3CCH propyne 1.458 1 2
    1.214 2 3
CH2CCH2 allene 1.307 1 2
    1.307 1 3
C3H4 cyclopropene 1.506 1 2
    1.506 1 3
    1.300 2 3
CH3CHN methylmethaniminyl radical 1.507 1 2
CH2CHNH vinylazine 1.401 1 2
CH3CHO Acetaldehyde 1.504 1 2
CH3CHO+ acetaldehyde cation 1.495 1 2
C2H4O Ethylene oxide 1.464 2 3
C2H4O+ ethylene oxide cation 1.460 2 3
CH2CHOH ethenol 1.333 1 2
C2H4S Thiirane 1.482 2 3
CH2CHSH Ethenethiol 1.336 1 2
CH3CHS Thioacetaldehyde 1.495 1 2
CH2CH2Cl 2-chloroethyl radical 1.473 1 2
CHClCH3 1-chloroethyl radical 1.485 1 2
C3H5 Allyl radical 1.373 1 3
    1.373 1 4
C3H5+ Allyl cation 1.381 1 3
    1.381 1 4
CH3CHCH 1-propenyl radical 1.284 1 2
    1.502 1 3
C2H5N Aziridine 1.480 3 4
CH2CHNH2 aminoethene 1.337 1 2
CH3CHNH ethanimine 1.496 1 2
CH3CH2O Ethoxy radical 1.521 1 2
CH3CHOH 1-hydroxy-ethyl radical 1.486 1 2
CH3CHOH+ acetaldehyde, protonated 1.451 1 2
CH2CH2OH 2-hydroxy ethyl radical 1.480 2 3
C2H5F fluoroethane 1.508 1 2
CH3CH2Cl Ethyl chloride 1.515 1 2
C2H5Br Ethyl bromide 1.517 1 2
C3H6 Cyclopropane 1.505 1 2
    1.505 1 3
    1.505 2 3
CH2CHCH3 Propene 1.498 1 2
    1.334 2 3
C2H6N+ aziridine, protonated 1.476 2 3
CH3CH2OH Ethanol 1.514 1 2
CH3CH2SH ethanethiol 1.522 1 2
CH3CHCH3 Isopropyl radical 1.491 1 2
    1.491 1 3
CH3CHCH3+ Isopropyl cation 1.435 1 3
    1.435 1 4
C3H7 n-Propyl radical 1.492 1 2
    1.538 2 3
C3H7+ cyclopropane, protonated 1.395 1 2
    1.709 1 3
    1.784 2 3
CH3CH2NH2 Ethylamine 1.523 2 3
C3H8 Propane 1.526 1 2
    1.526 1 3
CH3CH2NH3+ ethylamine, protonated 1.514 2 3
C4 Carbon tetramer 1.291 1 2
    1.309 1 3
    1.309 2 4
C2N2 Cyanogen 1.376 1 2
C3O Tricarbon monoxide 1.279 1 2
C2F2 difluoroacetylene 1.193 1 2
C2Cl2 dichloroacetylene 1.215 1 2
HCCCN Cyanoacetylene 1.375 2 3
    1.214 3 4
C4H2 Diacetylene 1.366 1 2
    1.219 1 3
    1.219 2 4
HNCCNH Ethenediimine 1.297 1 2
C2H2O2 Ethanedial 1.516 1 2
C3H2O Propadienal 1.331 1 2
    1.304 2 3
CH2CF2 Ethene, 1,1-difluoro- 1.324 1 2
C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1.327 1 2
C2H2F2 Ethene, 1,2-difluoro-, (E)- 1.327 1 2
CH2CCl2 Ethene, 1,1-dichloro- 1.331 1 2
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1.339 1 2
CHClCHCl Ethene, 1,2-dichloro-, (E)- 1.332 1 2
CHFCHClz (Z)-1-Chloro-2-fluoroethene 1.329 1 2
CHFCHCl (E)-1-chloro-2-fluoroethene 1.329 1 2
C2H2ClF 1-chloro-1-fluoroethylene 1.326 1 2
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 1.336 1 2
C3H3N acrylonitrile 1.432 1 3
    1.337 3 5
C3H3N+ acrylonitrile cation 1.391 1 3
    1.406 3 5
CH3COO- acetate anion 1.566 1 2
HOCH2CN cyanomethanol 1.473 1 2
CH3COF Acetyl fluoride 1.493 1 2
CH3COCl Acetyl Chloride 1.496 1 2
CH2ClCHO chloroacetaldehyde 1.516 1 2
C2H3CCH 1-Buten-3-yne 1.422 1 2
    1.340 1 3
    1.217 2 4
C4H4 cyclobutadiene 1.570 1 2
    1.343 1 3
    1.343 2 4
    1.570 3 4
H2CCCCH2 Butatriene 1.269 1 2
    1.318 1 3
    1.318 2 4
NH2CH2CN Aminoacetonitrile 1.474 2 3
NH2CCNH2 Diaminoacetylene 1.213 1 2
CH3COOH Acetic acid 1.500 1 2
CH2CHCHO Acrolein 1.473 1 2
    1.338 2 3
CHOCH2OH hydroxy acetaldehyde 1.520 1 2
C3H4O Cyclopropanone 1.471 1 3
    1.471 1 4
    1.569 3 4
C3H4O allenol 1.310 1 2
    1.309 2 3
CH3CHF2 Ethane, 1,1-difluoro- 1.503 1 2
C2H4F2 1,2-difluoroethane 1.504 1 2
CH3CHCl2 Ethane, 1,1-dichloro- 1.512 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- 1.514 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- 1.513 1 2
CH2BrCH2Cl 1-bromo-2-chloroethane 1.513 1 2
C2H5CN ethyl cyanide 1.532 1 2
    1.461 2 3
CH3CONH2 Acetamide 1.518 1 2
CH3CHNOH Acetaldoxime 1.492 1 2
CH3COCH2 Acetonyl radical 1.477 1 3
    1.515 1 4
C2H5OO ethylperoxy radical 1.511 1 2
CH3C(OH)=NH Ethaninidic acid 1.499 1 2
CH3CSNH2 Ethanethioamide 1.509 1 3
CH2FCH2OH 2-fluoroethanol 1.510 1 2
CH2CHCH2F Allyl Fluoride 1.495 1 2
    1.332 2 3
C3H5Cl 1-Propene, 3-chloro- 1.334 1 2
    1.490 2 3
CH2ClCH2OH 2-Chloroethanol 1.515 1 2
C3H5Cl 1-chloro-1-propene(Z) 1.339 1 2
    1.495 2 3
C3H5Cl 1-chloro-1-propene(E) 1.335 1 2
    1.501 2 3
CH2CHCHCH2 1,3-Butadiene 1.455 1 2
    1.340 1 3
    1.340 2 4
CHCCH2CH3 1-Butyne 1.215 1 2
    1.459 2 3
    1.533 3 4
CH2CCHCH3 1,2-Butadiene 1.308 1 2
    1.308 2 3
    1.505 3 4
C4H6 Cyclobutene 1.346 1 2
    1.514 1 3
    1.514 2 4
    1.566 3 4
C4H6 1-Methylcyclopropene 1.508 2 3
    1.089 2 6
    2.253 3 6
    3.329 3 10
C4H6 Methylenecyclopropane 1.345 1 2
    1.412 2 5
    1.412 2 6
    1.495 5 6
C4H6 Bicyclo[1.1.0]butane 1.482 1 2
    1.494 1 3
    1.494 1 4
    1.494 2 3
    1.494 2 4
H2NCHCHNH2 diaminoethylene 1.339 1 2
CH3COCH3- acetone anion 1.526 1 3
    1.526 1 4
CH3COCH3 Acetone 1.514 1 3
    1.514 1 4
C3H6O Propylene oxide 1.499 2 6
    1.463 6 8
C3H6O 2-Propen-1-ol 0.960 1 2
    1.929 2 3
C2H6O2 1,2-Ethanediol 1.514 1 2
CH3CH2CHO Propanal 1.524 1 2
    1.503 2 3
C3H6O Oxetane 1.537 2 3
    1.537 2 4
C3H5OH Cyclopropanol 1.491 1 2
    1.502 1 3
    1.514 2 3
C3H6O Acetone enol 1.493 1 2
    1.337 2 3
C3H6S Thietane 1.541 2 4
    1.541 3 4
C3H6S Thiirane, methyl- 1.505 1 2
    1.483 2 3
CH3CSCH3 Thioacetone 1.504 1 3
    1.504 1 4
CH2ClCH2OH2+ 2-chloroethanol, protonated 1.510 1 2
CH3CHCHCH2 methylallyl radical 1.375 1 2
    1.372 2 3
    1.492 3 4
C3H7N Cyclopropylamine 1.500 1 4
    1.500 1 5
    1.503 4 5
HOCH2CH2NH2 monoethanolamine 1.522 2 3
CH3CHFCH3 2-Fluoropropane 1.514 1 4
    1.514 1 5
CH2FCH2CH3 1-Fluoropropane 1.514 1 2
    1.525 2 3
CH3CHClCH3 Propane, 2-chloro- 1.518 2 3
    1.518 2 4
CH2ClCH2CH3 Propane, 1-chloro- 1.518 1 2
    1.524 2 3
CH3CHBrCH3 i-propyl bromide 1.519 1 4
    1.519 1 5
CH3CH2CH2Br n-propyl bromide 1.518 1 2
    1.528 2 3
CH2CHCH2CH3 1-Butene 1.532 1 2
    1.498 2 3
    1.335 3 4
CH2C(CH3)CH3 1-Propene, 2-methyl- 1.339 1 2
    1.507 1 5
    1.507 1 6
CH3CHCHCH3 2-Butene, (Z)- 1.345 1 2
    1.503 1 3
    1.503 2 4
C4H8 methylcyclopropane 1.507 1 2
    1.084 1 3
    1.504 1 4
C4H8 cyclobutane 1.547 1 3
    1.547 1 4
    1.547 2 3
    1.547 2 4
C2H8N2 Ethylenediamine 1.532 1 2
CH3CHOHCH3 Isopropyl alcohol 1.523 1 2
    1.516 1 3
C3H7OH 1-Propanol 1.526 1 2
    1.517 2 3
C3H7SH 1-Propanethiol 1.527 4 7
    1.525 7 10
C(CH3)3 Tert-butyl radical 1.494 1 2
    1.494 1 3
    1.494 1 4
CH3CHCH2CH3 2-Butyl radical 1.491 1 5
    1.492 5 7
    1.528 7 10
CH2CH(CH3)2 Isobutyl radical 1.492 1 2
    1.530 1 6
    1.530 1 7
CH3CH(NH2)CH3 2-Propanamine 1.521 1 4
    1.521 1 5
NH2CH2CH2CH3 1-Propanamine 1.525 1 2
    1.527 2 3
CH3CH(CH3)CH3 Isobutane 1.527 1 3
    1.527 1 4
    1.527 1 5
CH3CH2CH2CH3 Butane 1.526 1 2
    1.526 1 3
    1.526 2 4
C3H7NH3+ n-propylamine, protonated 1.529 1 2
    1.517 2 3
C3O2 Carbon suboxide 1.274 1 2
    1.274 1 3
C2HF3 Trifluoroethylene 1.326 1 2
C3H2N2 Malononitrile 1.463 1 2
    1.463 1 3
CHOCOOH oxo acetic acid 1.526 1 2
C3H2O2 Propiolic acid 1.446 1 2
    1.214 2 3
CHCl2CHO dichloroacetaldehyde 1.523 1 2
CH2ClCCCl 1,3-dichloropropyne 1.216 1 2
    1.448 2 3
CHCl2CCH 3,3-dichloropropyne 1.214 1 2
    1.444 2 3
C2H2N2O Furazan 1.400 4 5
C3H3N2- imidizolyl anion 1.392 4 5
C3H3N2 imidazolyl radical 1.435 4 5
C3H3NO Isoxazole 1.412 1 2
    1.363 1 3
C3H3NO Oxazole 1.360 4 5
C3H3NS Thiazole 1.375 3 5
CH3CF3 Ethane, 1,1,1-trifluoro- 1.500 1 2
CHF2CH2F Ethane, 1,1,2-trifluoro 1.509 1 2
CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1.503 1 2
CH3CBr3 1,1,1-tribromoethane 1.518 1 2
C5H4 pentatetraene 1.277 1 2
    1.277 1 3
    1.315 2 4
    1.315 3 5
C3H4N2 1H-Pyrazole 1.384 2 4
    1.404 4 6
C3H4N2 1H-Imidazole 1.377 3 5
C3H4N2 4H-Imidazole 1.495 4 5
C3H4N2 2H-Imidazole 1.452 4 5
C4H4N- pyrrolide anion 1.402 2 4
    1.402 3 5
    1.415 4 5
C4H4N pyrrolide radical 1.444 2 4
    1.444 3 5
    1.374 4 5
C3H4O2 Methyl glyoxal 1.526 1 2
    1.501 2 3
HOCH2COOH Hydroxyacetic acid 1.509 1 2
C3H4O2 propanedial 1.512 1 2
    1.511 1 3
CH3COCCH 3-butyn-2-one 1.507 1 2
    1.457 2 4
    1.217 4 5
C2H4O3 1,2,3-trioxolane 1.552 4 5
C3H4O2 propenalol 1.438 1 2
    1.362 1 3
HOCHCCHOH allenediol 1.311 1 2
    1.311 1 3
C4H4S Thiophene 1.377 2 4
    1.377 3 5
    1.415 4 5
C4H4Se selenophene 1.375 2 4
    1.375 3 5
    1.417 4 5
C5H5 cyclopentadienyl radical 1.386 1 2
    1.386 1 5
    1.457 2 3
    1.368 3 4
    1.457 4 5
C5H5- cylopentadienyl anion 1.412 1 2
    1.412 1 4
    1.412 2 3
    1.412 3 5
    1.412 4 5
C4H5N Pyrrole 1.382 3 5
    1.382 4 6
    1.416 5 6
C4H5N (Z)-2-Butenenitrile 1.427 1 3
    1.343 3 5
    1.492 5 7
CH3OCH2CN Methoxyacetonitrile 1.476 3 4
C3H5ClO Oxirane, (chloromethyl)- 1.499 1 3
    1.462 3 4
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 1.340 1 2
    1.457 2 3
    1.338 3 4
C5H6 3-Penten-1-yne, (Z)- 1.218 2 3
    1.422 3 5
    1.345 5 7
    1.494 7 11
C5H6 3-Penten-1-yne, (E)- 1.495 1 5
    1.343 5 7
    1.421 7 9
    1.218 9 10
C5H6 Propellane 1.518 1 2
    1.518 1 5
    1.518 2 3
    1.600 2 5
    2.235 3 4
    1.518 3 5
    1.518 4 5
C3H6N2 3-Aminopropionitrile 1.543 6 9
    1.459 9 11
C4H6N+ pyrrole, protonated 1.341 2 4
    1.341 3 5
    1.462 4 5
C4H6N+ pyrrole, beta-protonated 1.475 2 4
    1.346 3 5
    1.492 4 5
C4H6N+ pyrrole, alpha-protonated 1.485 2 4
    1.437 3 5
    1.357 4 5
CH3CH2COOH Propanoic Acid 1.506 1 2
    1.521 2 3
CH3COOCH3 methyl acetate 1.504 1 2
CH2CHOCHCH2 Vinyl ether 1.334 2 4
    1.330 3 5
HCOOC2H5 Ethyl formate 1.511 1 2
C4H6O Furan, 2,3-dihydro- 1.336 2 4
    1.511 2 8
    1.538 8 11
C4H6O Furan, 2,5-dihydro- 1.499 2 3
    1.333 3 4
    1.499 4 5
CHOCHCHCH3 2-Butenal 1.493 1 2
    1.341 2 3
    1.468 3 4
C4H6O cis-2-butenal 1.478 1 2
    1.341 2 3
    1.492 3 4
CH2CHSCHCH2 Divinyl sulfide 1.337 2 4
    1.338 3 5
C4H6S Thiophene, 2,3-dihydro- 1.532 1 4
    1.506 4 9
    1.340 7 9
C4H6S Thiophene, 2,5-dihydro- 1.499 2 4
    1.499 3 5
    1.334 4 5
CH2FCH2CH2F 1,3-difluoropropane 1.514 1 2
    1.514 1 3
CH3CCl2CH3 Propane, 2,2-dichloro- 1.517 1 4
    1.517 1 5
C5H7 cyclopentenyl radical 1.365 1 2
    1.365 1 3
    1.511 2 4
    1.511 3 5
    1.542 4 5
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.464 2 3
    1.532 3 4
    1.532 3 5
CH3CH2CH2CN Butanenitrile 1.460 2 3
    1.534 3 4
    1.525 4 5
CH2ClCHCHCH3 2-Butene, 1-chloro- 1.487 1 2
    1.337 2 3
    1.496 3 4
CH2CClCH2CH3 1-Butene, 2-chloro- 1.525 1 5
    1.498 5 10
    1.333 8 10
CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1.493 3 8
    1.494 4 7
    1.337 7 8
C5H8 Cyclopentene 1.541 1 2
    1.541 1 3
    1.508 2 4
    1.508 3 5
    1.338 4 5
C5H8 Bicyclo[1.1.1]pentane 1.550 1 2
    1.550 1 3
    1.550 1 4
    1.550 2 5
    1.550 3 5
    1.550 4 5
C5H8 1-pentyne 1.215 1 2
    1.458 2 3
    1.534 3 4
    1.525 4 5
C5H8 Ethenylcyclopropane 1.471 1 2
    1.514 1 4
    1.514 1 5
    1.336 2 3
    1.499 4 5
C5H8 Cyclobutane, methylene- 1.517 1 3
    1.554 1 4
    1.517 2 3
    1.554 2 4
    1.329 3 5
C5H8 1,3-Pentadiene, (Z)- 1.342 1 2
    1.454 2 3
    1.345 3 4
    1.497 4 5
C5H8 1,3-Pentadiene, (E)- 1.341 1 2
    1.452 2 3
    1.343 3 4
    1.495 4 5
C5H8 Spiropentane 1.478 1 2
    1.478 1 3
    1.478 1 4
    1.478 1 5
    1.526 2 3
    1.526 4 5
C5H8 Bicyclo[2.1.0]pentane 1.531 1 2
    1.528 1 3
    1.500 1 5
    1.528 2 4
    1.500 2 5
    1.561 3 4
CH3COCH2CH3 2-Butanone 1.514 1 2
    1.517 2 3
    1.521 3 4
C2H3OC2H5 Ethene, ethoxy- 1.333 1 4
    1.513 7 10
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1.500 6 10
    1.336 10 11
CHOCH2CH2CH3 Butanal 1.525 1 5
    1.521 5 8
    1.506 8 11
C3H8O2 1,3-Propanediol 1.518 1 2
    1.527 1 3
C4H8O Cyclobutanol 1.779 1 2
    1.089 1 3
    2.512 2 4
    2.196 3 4
C3H8O2 Hydroperoxide, 1-methylethyl 1.519 4 12
    1.519 8 12
C3H8S2 1,3-Propanedithiol 1.525 1 2
    1.525 1 3
C4H9N Pyrrolidine 1.536 3 5
    1.536 4 6
    1.550 5 6
C4H9N Cyclobutylamine 1.545 4 10
    1.547 4 12
    1.545 7 10
    1.547 7 12
CH2ClCH2CH2CH3 Butane, 1-chloro- 1.517 1 4
    1.528 4 7
    1.526 7 10
CH2CHCH2CH2CH3 1-pentene 1.335 1 2
    1.498 2 3
    1.535 3 4
    1.526 4 5
C5H10 Cyclopentane 1.532 1 4
    1.529 1 5
    1.550 2 3
    1.534 2 5
    1.547 3 4
C5H10 Cyclopropane, 1,1-dimethyl- 1.505 1 2
    1.505 1 3
    1.509 1 4
    1.509 1 5
    1.512 2 3
C4H10O 1-Butanol 1.514 1 2
    1.523 2 3
    1.525 3 4
C4H10O 1-Propanol, 2-methyl- 1.524 1 2
    1.526 1 3
    1.525 1 4
C4H10O Methyl propyl ether 1.516 3 4
    1.526 4 5
C4H10O 2-Butanol, (.+/-.)- 1.522 3 6
    1.526 6 8
    1.525 8 11
C(CH3)3SH 2-Propanethiol, 2-methyl- 1.529 1 3
    1.526 1 4
    1.526 1 5
C4H9SH 1-Butanethiol 1.524 2 3
    1.527 3 4
    1.526 4 5
C2H5SC2H5 Diethyl sulfide 1.525 2 4
    1.525 3 5
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1.524 3 4
    1.526 3 5
C5H11 2-Methylbut-2-yl radical 1.495 1 12
    1.529 5 9
    1.499 9 12
    1.495 12 13
C(NH2)H2CH2CH2CH3 1-Butanamine 1.528 2 3
    1.526 3 4
    1.526 4 5
NH(C2H5)2 diethylamine 1.521 2 4
    1.521 3 5
CH3C(NH2)HCH2CH3 2-Butanamine 1.522 4 8
    1.526 8 10
    1.526 10 13
C5H12 Pentane 1.526 1 2
    1.526 1 3
    1.526 2 4
    1.526 3 5
C5H12 Propane, 2,2-dimethyl- 1.529 1 2
    1.529 1 3
    1.529 1 4
    1.529 1 5
C4N2 2-Butynedinitrile 1.225 1 2
    1.364 1 3
    1.364 2 4
C2O4-- oxalate anion 1.563 1 2
C2F4 Tetrafluoroethylene 1.324 1 2
C4F2 difluorobutadiyne 1.366 1 2
    1.210 1 3
    1.210 2 4
CF2CCl2 difluorodichloroethylene 1.334 1 2
ClCOClCO Oxalyl chloride 1.547 1 2
C2ClF3 Ethene, chlorotrifluoro- 1.330 1 2
C2Cl4 Tetrachloroethylene 1.351 1 2
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1.338 1 2
CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1.336 1 2
C2Br4 tetrabromoethene 1.354 1 2
CF3CHO trifluoroacetaldehyde 1.531 1 2
CCl3CHO trichloroacetaldehyde 1.545 1 2
C6H2 hexatriyne 1.230 1 2
    1.357 1 3
    1.357 2 4
    1.222 3 5
    1.222 4 6
C2H2N4 sym-tetrazine 2.523 1 2
C4H2N2 Fumaronitrile 1.347 1 2
    1.423 1 3
    1.423 2 4
C2H2O4 Oxalic Acid 1.533 1 2
C3H2O3 vinylene carbonate 1.334 5 6
CF3COOH trifluoroacetic acid 1.535 1 2
CHF2CHF2 1,1,2,2-tetrafluoroethane 1.516 1 2
CF3CH2F 1,1,1,2-tetrafluoroethane 1.511 1 2
CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1.513 1 2
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1.526 1 2
CH2ClCCl3 1,1,1,2-tetrachloroethane 1.528 1 2
CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1.524 1 2
CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1.522 1 2
C2H3NO3 Oxamic acid 1.535 1 2
C4H3ClO Furan, 2-chloro 1.366 1 2
    1.427 2 3
    1.364 3 4
C6H4 Benzyne 1.264 1 2
    1.387 1 3
    1.387 2 4
    1.407 3 5
    1.407 4 6
    1.409 5 6
C6H4 (Z)-Hexa-1,5-diyne-3-ene 1.353 1 2
    1.416 1 3
    1.416 2 4
    1.218 3 7
    1.218 4 8
C6H4 (E)-Hexa-1,5-diyne-3-ene 1.352 1 2
    1.416 1 3
    1.416 2 4
    1.218 3 7
    1.218 4 8
C4H4N2 Succinonitrile 1.541 1 2
    1.459 1 3
    1.459 2 4
C4H4N2 Pyridazine 1.384 1 2
    1.394 1 4
    1.394 2 3
C4H4N2 1,3-Diazine 1.390 1 3
    1.390 1 4
C4H4N2 Pyrazine 1.393 3 6
    1.393 4 5
C2H4N4 1H-Tetrazole, 5-methyl- 1.485 2 3
C2H4CO3 Ethylene carbonate 1.531 5 6
C2H4N2O2 Oxalamide 1.536 1 2
C2H4N2S2 Ethanedithioamide 1.527 1 2
C6H5- phenyl anion 1.423 1 2
    1.423 1 3
    1.404 2 4
    1.404 3 5
    1.396 4 6
    1.396 5 6
C5H5N Pyridine 1.392 2 5
    1.392 2 6
    1.393 3 5
    1.393 4 6
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1.502 3 7
    1.494 3 9
    1.502 6 7
    1.494 6 9
    1.510 7 9
    1.411 7 11
C2H5NO3 Nitric acid, ethyl ester 1.514 5 6
C4H5NO 3-Methylisoxazole 1.491 1 8
    1.361 5 9
    1.417 8 9
C6H6 Benzene 1.395 1 2
    1.395 1 6
    1.395 2 3
    1.395 3 4
    1.395 4 5
    1.395 5 6
C6H6 Prismane 1.522 1 2
    1.522 1 3
    1.553 1 4
    1.522 2 3
    1.553 2 6
    1.553 3 5
    1.522 4 5
    1.522 4 6
    1.522 5 6
C6H6 Benzvalene 1.454 1 2
    1.524 1 3
    1.524 1 4
    1.524 2 3
    1.524 2 4
    1.502 3 5
    1.502 4 6
    1.344 5 6
C6H6 Hexa-1,5-diene-3-yne 1.224 1 2
    1.418 1 3
    1.418 2 4
    1.343 3 5
    1.343 4 6
C6H6 Trimethylenecycopropane 1.441 1 2
    1.441 1 3
    1.334 1 4
    1.441 2 3
    1.334 2 5
    1.334 3 6
C6H6 Dewar Benzene 1.573 1 2
    1.089 1 3
    1.522 1 5
    1.522 1 6
    1.089 2 4
C6H6 1,2,4,5-Hexatetraene 1.464 1 2
    1.315 1 3
    1.315 2 4
    1.306 3 5
    1.306 4 6
C5H6N+ Pyridinium 1.385 2 4
    1.385 3 5
    1.395 4 6
    1.395 5 6
C4H6O2 γ–Butyrolactone 1.521 1 2
    1.524 2 3
    1.528 3 4
C4H6O2 Crotonic Acid 1.472 1 2
    1.339 2 3
    1.494 3 4
C4H6O2 2,3-Butanedione 1.537 1 2
    1.503 1 3
    1.503 2 4
C5H6O 2-methylfuran 1.368 2 4
    1.484 2 6
    1.364 3 5
    1.427 4 5
C5H6O Pentadienal 1.466 1 3
    1.348 3 4
    1.448 4 5
    1.342 5 6
C5H6O 3-Methylfuran 1.365 2 4
    1.363 3 5
    1.437 4 5
    1.495 4 6
C4H6OS Dihydro-3-(2H)-thiophenone 1.523 1 2
    1.534 1 8
    1.521 2 5
C4H6OS Dihydro-2-(3H)-thiophenone 1.520 1 4
    1.524 1 10
    1.531 4 7
C4H6OS Vinyl sulfoxide 1.332 3 5
    1.332 4 6
C6H7+ benzene, protonated 1.462 1 2
    1.462 1 3
    1.374 2 4
    1.374 3 5
    1.407 4 6
    1.407 5 6
C5H7N Cyclobutanecarbonitrile 1.450 2 3
    1.553 3 5
    1.553 3 6
    1.546 4 5
    1.546 4 6
C5H7N (E)-3-Pentenenitrile 1.496 4 6
    1.335 6 8
    1.506 8 9
    1.464 9 11
C5H7N (Z)-2-Pentenenitrile 1.427 1 3
    1.343 3 5
    1.493 5 7
    1.533 7 10
C5H7N (E)-2-Pentenenitrile 1.426 2 4
    1.342 4 6
    1.496 6 9
    1.524 9 13
CH3CH(NH2)COOH Alanine 1.522 2 3
    1.536 3 4
NH2CH2CH2COOH β–alanine 1.527 2 3
    1.526 3 4
CH3NHCH2COOH Sarcosine 1.528 3 4
C3H7ONO Propyl nitrite 1.526 1 2
    1.513 2 3
C4H7NO Ethoxyacetonitrile 1.512 1 2
    1.464 4 5
C6H8 (Z)-hexa-1,3,5-triene 1.353 1 2
    1.450 1 3
    1.450 2 4
    1.343 3 5
    1.343 4 6
C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1.093 1 2
    1.600 1 4
    2.278 1 5
    1.778 2 3
    2.496 2 6
    2.278 3 4
    1.778 5 6
C6H8 (Z)-hexa-2,3,4-triene 1.502 7 13
    1.502 8 14
    1.268 11 12
    1.321 11 14
    1.321 12 13
C5H8O 2H-Pyran, 3,4-dihydro- 1.339 2 4
    1.502 4 7
    1.529 7 10
    1.521 10 13
C5H8O Cyclopentanone 1.529 2 3
    1.529 2 4
    1.529 3 5
    1.529 4 6
    1.538 5 6
C4H8O2 1,4-Dioxane 1.518 1 3
    1.518 2 4
C4H8O2 Ethyl acetate 1.504 1 2
    1.512 5 6
C4H8O2 1,3-Dioxane 1.524 4 6
    1.524 5 6
C5H8O Methyl cyclopropyl ketone 1.510 2 3
    1.487 2 4
    1.518 4 5
    1.518 4 6
    1.488 5 6
C5H8O Furan, 2,3-dihydro-5-methyl- 1.537 1 5
    1.508 5 8
    1.339 8 14
    1.485 10 14
C4H8Cl2 1,4-Dichlorobutane 1.518 3 5
    1.518 4 6
    1.530 5 6
C4H8Cl2 Butane, 1,3-dichloro- 1.518 1 5
    1.522 5 8
    1.518 8 11
C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1.518 3 5
    1.518 4 6
    1.527 5 6
C4H8O2 Butanoic acid 1.503 1 2
    1.533 2 3
    1.525 3 4
C5H9N Pentanenitrile 1.525 1 2
    1.534 1 4
    1.526 2 3
    1.460 4 6
C5H9N Butanenitrile, 2-methyl- 1.463 1 14
    1.533 3 14
    1.526 7 11
    1.538 11 14
C6H10 1,5-Hexadiene 1.539 1 2
    1.497 1 3
    1.497 2 4
    1.335 3 5
    1.335 4 6
C6H10 3-Hexyne 1.218 1 2
    1.459 1 3
    1.459 2 4
    1.533 3 5
    1.533 4 6
C6H10 Cyclopentene, 3-methyl- 1.338 2 4
    1.509 2 12
    1.509 4 7
    1.540 7 10
    1.542 10 12
    1.525 12 16
C6H10 Cyclopentene, 4-methyl- 1.339 2 4
    1.507 2 7
    1.507 4 10
    1.542 7 12
    1.542 10 12
    1.521 12 16
C6H10 1,4-Hexadiene, (E)- 1.498 1 5
    1.337 5 7
    1.497 7 9
    1.508 9 12
    1.335 12 14
C6H10 1,3-Hexadiene, (Z)- 1.347 2 4
    1.502 2 12
    1.456 4 6
    1.342 6 9
    1.525 12 16
C6H10 1,3-Hexadiene, (E)- 1.341 3 5
    1.453 5 7
    1.343 7 9
    1.499 9 12
    1.524 12 16
C6H10 Bicyclo[3.1.0]hexane 1.541 1 3
    1.541 1 4
    1.505 2 5
    1.505 2 6
    1.515 3 5
    1.515 4 6
    1.508 5 6
C5H10O 2-methylbutyraldehyde 1.509 1 2
    1.537 2 3
    1.522 2 5
    1.526 3 4
C5H10O 3-Pentanone 1.517 2 3
    1.517 2 4
    1.521 3 5
    1.521 4 6
C4H10O2 1,3-Butanediol 1.521 5 9
    1.517 9 11
    1.517 11 14
C5H10O Pentanal 1.506 1 2
    1.521 2 3
    1.525 3 4
    1.526 4 5
C4H10O2 1,4-Butanediol 1.516 3 5
    1.516 4 6
    1.524 5 6
C4H10O2 Ethane, 1,2-dimethoxy- 1.514 5 6
C5H10O 2H-Pyran, tetrahydro- 1.529 2 5
    1.529 2 6
    1.524 5 8
    1.524 6 7
C4H10S2 1,4-Butanedithiol 1.525 3 5
    1.525 4 6
    1.528 5 6
C5H10S 2H-Thiopyran, tetrahydro- 1.529 2 3
    1.529 2 4
    1.525 3 5
    1.525 4 6
C5H10S Cyclopentanethiol 1.553 3 6
    1.536 3 12
    1.544 6 9
    1.530 9 14
    1.526 12 14
C5H10S Thiophene, tetrahydro-2-methyl- 1.522 1 9
    1.528 6 11
    1.526 9 14
    1.524 11 14
C5H10S Thiophene, tetrahydro-3-methyl- 1.527 2 9
    1.530 6 9
    1.530 9 14
    1.529 11 14
C5H11N Piperidine 1.529 1 4
    1.529 1 5
    1.525 4 7
    1.525 5 6
C4H11NO Diethylhydroxylamine 1.519 4 6
    1.519 5 7
C5H11Cl Pentane, 1-chloro- 1.517 1 3
    1.528 3 4
    1.527 4 5
    1.526 5 6
C6H12 2,3-dimethylbut-1-ene 1.338 1 2
    1.510 2 3
    1.505 2 4
    1.532 3 5
    1.532 3 6
C6H12 hex-1-ene 1.335 1 2
    1.497 2 3
    1.532 3 4
    1.526 4 5
    1.526 5 6
C6H12 (1r,3r)-1,3-dimethylcyclobutane 1.549 1 3
    1.551 1 4
    1.549 2 3
    1.551 2 4
    1.516 3 5
    1.520 4 6
C6H12 (E)-2-Hexene 1.498 1 2
    1.337 2 3
    1.497 3 4
    1.532 4 5
    1.526 5 6
C6H12 (Z)-hex-3-ene 1.340 1 2
    1.499 1 3
    1.499 2 4
    1.533 3 5
    1.533 4 6
C6H12 (Z)-hex-2-ene 1.499 1 2
    1.340 2 3
    1.498 3 4
    1.533 4 5
    1.526 5 6
C4H6(CH3)2 1,1-dimethylcyclobutane 1.553 1 3
    1.553 1 4
    1.523 1 5
    1.517 1 6
    1.547 2 3
    1.547 2 4
C4H12N2 1,2-Butanediamine 1.527 4 11
    1.526 11 17
    1.527 14 17
C5H12O 1-Butanol, 3-methyl- 1.529 11 18
    1.529 12 18
    1.519 13 14
    1.533 13 18
C5H12O 1-Butanol, 2-methyl- 1.527 1 10
    1.520 7 10
    1.530 10 16
    1.528 12 16
C5H12O 3-Pentanol 1.520 1 2
    1.525 1 3
    1.525 2 4
    1.526 3 5
C5H12O Propane, 2-methoxy-2-methyl- 1.522 2 3
    1.528 2 7
    1.528 2 8
C5H12S 1-Pentanethiol 1.524 3 6
    1.527 6 9
    1.526 9 12
    1.526 12 15
C5H12S 1-Propanethiol, 2,2-dimethyl- 1.532 1 2
    1.534 1 6
    1.529 1 7
    1.529 1 8
C5H12S 1-Butanethiol, 2-methyl- 1.528 1 10
    1.528 7 10
    1.533 10 16
    1.527 12 16
C5H12S 2-Butanethiol, 3-methyl- 1.529 1 13
    1.525 5 11
    1.536 11 13
    1.530 13 15
C5H12S Ethyl propyl sulfide 1.525 1 5
    1.525 9 12
    1.527 12 15
C6H14 Pentane, 3-methyl- 1.528 1 2
    1.532 1 4
    1.532 1 5
    1.527 4 6
    1.527 5 7
C6H14 Pentane, 2-methyl- 1.527 1 9
    1.528 5 14
    1.527 9 12
    1.530 12 14
    1.528 14 16
C6H14 Hexane 1.526 1 6
    1.526 2 5
    1.526 3 4
    1.526 3 6
    1.526 4 5
CF3COF trifluoroacetyl fluoride 1.532 1 2
CF3COO- trifluoro acetate anion 1.564 1 2
CH(CN)3 tricyanomethane 1.469 1 3
    1.469 1 4
    1.469 1 5
HN=C=C(CN)2 Dicyanoketenimine 1.338 1 2
    1.424 1 4
    1.424 1 5
CF3CHF2 pentafluoroethane 1.524 1 2
C4H2O3 Maleic Anhydride 1.487 2 6
    1.487 3 7
    1.337 6 7
C5H4O2 4-Cyclopentene-1,3-dione 1.522 1 2
    1.522 1 3
    1.490 2 4
    1.490 3 5
    1.346 4 5
C5H4O2 furfural 1.372 2 3
    1.415 3 5
    1.376 4 5
    1.455 4 6
C6H5Cl chlorobenzene 1.392 2 3
    1.392 2 4
    1.394 3 5
    1.394 4 6
    1.394 5 7
    1.394 6 7
C6H5Br bromobenzene 1.394 2 3
    1.394 2 4
    1.394 3 5
    1.394 4 6
    1.394 5 7
    1.394 6 7
C6H5OH phenol 1.395 1 2
    1.395 1 6
    1.394 2 3
    1.393 3 4
    1.395 4 5
    1.391 5 6
C6H6O 2,5-Cyclohexadienone 1.474 1 3
    1.474 1 4
    1.492 2 5
    1.492 2 6
    1.343 3 5
    1.343 4 6
C6H5CH2 benzyl radical 1.404 1 2
    1.404 1 6
    1.406 1 7
    1.362 2 3
    1.383 3 4
    1.383 4 5
    1.362 5 6
C7H7+ cycloheptatrienyl cation 1.397 1 2
    1.397 1 7
    1.397 2 3
    1.397 3 4
    1.397 4 5
    1.397 5 6
    1.397 6 7
C6H5NH2 aniline 1.399 1 2
    1.399 1 6
    1.392 2 3
    1.394 3 4
    1.394 4 5
    1.392 5 6
HO2CCHNH2CH2OH Serine 1.520 1 4
    1.523 4 5
C6H5CH3 toluene 1.398 1 2
    1.398 1 6
    1.506 1 7
    1.394 2 3
    1.394 3 4
    1.394 4 5
    1.394 5 6
C7H8 Norbornadiene 1.551 1 2
    1.551 1 3
    1.533 2 4
    1.533 2 6
    1.533 3 5
    1.533 3 7
    1.341 4 5
    1.341 6 7
C5H8O2 Acetylacetone 1.527 1 2
    1.527 1 3
    1.507 2 4
    1.507 3 5
C7H10 Norbornene 1.538 1 2
    1.538 1 3
    1.512 2 4
    1.559 2 6
    1.512 3 5
    1.559 3 7
    1.346 4 5
    1.553 6 7
C7H12 Norbornane 1.535 1 2
    1.535 1 3
    1.536 2 4
    1.536 2 5
    1.536 3 6
    1.536 3 7
    1.556 4 7
    1.556 5 6
C6H12O Oxepane 1.532 2 3
    1.532 3 4
    1.533 4 5
    1.528 5 6
    1.523 6 7
C6H13N cyclohexanamine 1.529 1 2
    1.528 1 6
    1.529 2 3
    1.525 3 4
    1.531 4 5
    1.529 5 6
C6H13N 2-Methylpiperidine 1.528 1 2
    1.530 1 6
    1.529 2 3
    1.532 3 4
    1.520 4 7
C7H14 cycloheptane 1.533 1 2
    1.533 1 3
    1.534 2 4
    1.534 3 5
    1.532 4 6
    1.532 5 7
    1.528 6 7
C3H7OC3H7 di-n-propyl ether 1.517 2 4
    1.517 3 5
    1.526 4 6
    1.526 5 7
C6H15N triethylamine 1.523 2 5
    1.523 3 6
    1.523 4 7
C7H16 heptane 1.526 1 2
    1.526 1 3
    1.526 2 4
    1.526 3 5
    1.526 4 6
    1.526 5 7
C7H16 2-methylhexane 1.528 1 2
    1.530 2 3
    1.528 2 7
    1.526 3 4
    1.527 4 5
    1.526 5 6
C2F6 hexafluoroethane 1.532 1 2
C4F4 tetrafluorcyclobutadiene 1.552 1 2
    1.340 1 4
    1.340 2 3
    1.552 3 4
C2Cl6 hexachloroethane 1.577 1 2
CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1.551 1 2
CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1.543 1 2
CF3CF2Cl pentafluorochloroethane 1.537 1 2
C6H4O2 parabenzoquinone 1.479 1 3
    1.479 1 4
    1.479 2 5
    1.479 2 6
    1.345 3 6
    1.345 4 5
C6H4F2 orthodifluorobenzene 1.388 1 2
    1.385 1 6
    1.385 2 3
    1.392 3 4
    1.393 4 5
    1.392 5 6
C6H4F2 1,4-difluorobenzene 1.388 1 3
    1.388 1 4
    1.388 2 5
    1.388 2 6
    1.393 3 6
    1.393 4 5
C6H4Cl2 1,2-dichlorobenzene 1.399 1 2
    1.395 1 3
    1.395 2 4
    1.391 3 5
    1.391 4 6
    1.394 5 6
C6H4Cl2 1,4-dichlorobenzene 1.393 1 3
    1.393 1 4
    1.393 2 5
    1.393 2 6
    1.392 3 6
    1.392 4 5
C6H4Cl2 1,3-dichlorobenzene 1.393 1 2
    1.393 1 3
    1.393 2 4
    1.393 3 5
    1.393 4 6
    1.393 5 6
C6H5CN phenyl cyanide 1.431 2 3
    1.400 3 4
    1.400 3 5
    1.391 4 6
    1.391 5 7
    1.395 6 8
    1.395 7 8
C6H5NO nitrosobenzene 1.396 1 2
    1.394 1 6
    1.389 2 3
    1.399 3 4
    1.395 4 5
    1.392 5 6
C8H6 Pentalene 1.496 1 2
    1.354 1 7
    1.356 2 3
    1.471 3 8
    1.496 4 5
    1.354 4 8
    1.356 5 6
    1.471 6 7
    1.462 7 8
C6H5CCH phenylacetylene 1.426 1 2
    1.403 1 3
    1.403 1 4
    1.217 2 8
    1.392 3 5
    1.392 4 6
    1.395 5 7
    1.395 6 7
C8H6 benzocyclobutadiene 1.434 1 2
    1.359 1 7
    1.376 2 3
    1.434 3 4
    1.356 5 6
    1.515 6 7
C8H6 Calicene 1.348 1 2
    1.450 1 5
    1.450 1 6
    1.428 2 3
    1.428 2 4
    1.332 3 4
    1.369 5 7
    1.369 6 8
    1.449 7 8
C6H5CHO benzaldehyde 1.398 1 2
    1.397 1 6
    1.479 1 7
    1.390 2 3
    1.398 3 4
    1.395 4 5
    1.393 5 6
C8H8 cubane 1.567 1 2
    1.567 1 3
    1.567 1 5
    1.567 2 4
    1.567 2 6
    1.567 3 4
    1.567 3 7
    1.567 4 8
    1.567 5 6
    1.567 5 7
    1.567 6 8
    1.567 7 8
C6H5OCH3 Anisole 1.397 1 2
    1.399 1 6
    1.397 2 3
    1.391 3 4
    1.397 4 5
    1.388 5 6
C5H9NO2 Proline 1.538 1 2
    1.527 1 6
    1.547 2 3
    1.532 3 4
C6H12N2 Triethylenediamine 1.556 3 6
    1.556 4 8
    1.556 5 7
C6H12O2 Hexanoic acid 1.526 1 2
    1.526 2 3
    1.525 3 4
    1.522 4 5
    1.506 5 6
C6H12O2 Methyl pivalate 1.525 1 2
    1.517 2 3
    1.533 2 4
    1.533 2 5
C8H14 Bicyclo[2.2.2]octane 1.533 1 3
    1.533 1 4
    1.533 1 5
    1.533 2 6
    1.533 2 7
    1.533 2 8
    1.548 3 6
    1.548 4 8
    1.548 5 7
(CH3)3CC(CH3)3 tetramethylbutane 1.566 1 2
    1.535 1 3
    1.535 1 4
    1.535 1 5
    1.535 2 6
    1.535 2 7
    1.535 2 8
C(CN)4 tetracyanomethane 1.476 1 2
    1.476 1 3
    1.476 1 4
    1.476 1 5
C3F6 hexafluoropropene 1.331 1 2
    1.491 2 3
C6H3F3 Benzene trifluoride 123 1.392 1 2
    1.392 1 3
    1.388 2 4
    1.388 3 5
    1.394 4 6
    1.394 5 6
C5H4N4 purine 1.406 4 5
    1.395 5 6
C6H5COOH benzoic acid 1.397 1 2
    1.398 1 6
    1.484 1 7
    1.391 2 3
    1.396 3 4
    1.395 4 5
    1.392 5 6
C8H7N Indole 1.375 2 3
    1.427 3 9
    1.385 4 5
    1.405 4 9
    1.410 5 6
    1.387 6 7
    1.397 7 8
    1.423 8 9
C9H8 Indene 1.399 1 2
    1.397 1 4
    1.395 2 3
    1.394 3 6
    1.388 4 5
    1.409 5 6
    1.505 5 9
    1.461 6 7
    1.350 7 8
    1.505 8 9
C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1.508 1 2
    1.508 1 3
    1.508 1 4
    1.508 1 5
    1.351 2 6
    1.351 3 7
    1.351 4 8
    1.351 5 9
    1.466 6 7
    1.466 8 9
CH3COC6H5 acetophenone 1.513 1 2
    1.496 2 3
    1.399 3 5
    1.400 3 6
    1.393 5 7
    1.390 6 8
    1.394 7 9
    1.396 8 9
C9H12 n-propyl benzene 1.394 1 2
    1.399 1 6
    1.395 2 3
    1.395 3 4
    1.394 4 5
    1.399 5 6
    1.504 6 7
    1.531 7 8
    1.526 8 9
C9H20 Nonane 1.526 1 2
    1.526 1 3
    1.526 2 4
    1.526 3 5
    1.526 4 6
    1.526 5 7
    1.526 6 8
    1.526 7 9
C6N4 Tetracyanoethylene 1.357 1 2
    1.429 1 3
    1.429 1 4
    1.429 2 5
    1.429 2 6
C4F6 perfluorobutadiene 1.334 1 2
    1.445 2 3
    1.334 3 4
C10H8 naphthalene 1.376 1 2
    1.419 1 9
    1.416 2 3
    1.376 3 4
    1.419 4 10
    1.376 5 6
    1.419 5 10
    1.416 6 7
    1.376 7 8
    1.419 8 9
    1.426 9 10
C10H8 Azulene 1.395 1 3
    1.395 1 4
    1.404 2 9
    1.404 2 10
    1.396 3 5
    1.396 4 6
    1.388 5 7
    1.388 6 8
    1.500 7 8
    1.402 7 9
    1.402 8 10
C10H16 adamantane 1.533 1 5
    1.533 1 7
    1.533 1 9
    1.533 2 5
    1.533 2 8
    1.533 2 10
    1.533 3 6
    1.533 3 7
    1.533 3 10
    1.533 4 6
    1.533 4 8
    1.533 4 9
C10H22 Decane 1.526 1 2
    1.526 1 3
    1.526 2 4
    1.526 3 5
    1.526 4 6
    1.526 5 7
    1.526 6 8
    1.526 7 9
    1.526 8 10
C3F8 perfluoropropane 1.534 1 2
    1.534 1 3
C12H8 biphenylene 1.505 1 2
    1.421 1 3
    1.375 1 5
    1.421 2 4
    1.375 2 9
    1.505 3 4
    1.375 3 8
    1.375 4 12
    1.414 5 6
    1.393 6 7
    1.414 7 8
    1.414 9 10
    1.393 10 11
    1.414 11 12
C12H10 biphenyl 1.475 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
    1.395 7 11
    1.395 8 11
    1.395 9 12
    1.395 10 12
C12H10 Heptalene 1.434 1 2
    1.364 1 7
    1.363 2 3
    1.438 3 4
    1.356 4 5
    1.469 5 6
    1.466 6 7
    1.364 6 12
    1.469 7 8
    1.356 8 9
    1.438 9 10
    1.363 10 11
    1.434 11 12
C6H12O6 Inositol 1.531 1 4
    1.531 1 5
    1.531 2 5
    1.531 2 6
    1.531 3 4
    1.531 3 6
C12H10N2 azobenzene 1.397 3 5
    1.401 3 7
    1.397 4 6
    1.401 4 8
    1.392 5 9
    1.392 6 10
    1.389 7 11
    1.389 8 12
    1.394 9 13
    1.394 10 14
    1.399 11 13
    1.399 12 14
C16H10 Pyrene 1.417 1 2
    1.427 1 3
    1.427 1 4
    1.427 2 5
    1.427 2 6
    1.402 3 7
    1.429 3 11
    1.402 4 8
    1.429 4 12
    1.402 5 9
    1.429 5 13
    1.402 6 10
    1.429 6 14
    1.392 7 15
    1.392 8 15
    1.392 9 16
    1.392 10 16
    1.365 11 14
    1.365 12 13
C19H16 Triphenylmethane 1.515 1 3
    1.515 1 4
    1.515 1 5
    1.398 3 6
    1.400 3 9
    1.398 4 7
    1.400 4 10
    1.398 5 8
    1.400 5 11
    1.396 6 12
    1.396 7 13
    1.396 8 14
    1.392 9 15
    1.392 10 16
    1.392 11 17
    1.394 12 18
    1.394 13 19
    1.394 14 20
    1.396 15 18
    1.396 16 19
    1.396 17 20
C24H12 Coronene 1.421 1 2
    1.421 1 6
    1.423 1 7
    1.421 2 3
    1.423 2 8
    1.421 3 4
    1.423 3 9
    1.421 4 5
    1.423 4 10
    1.421 5 6
    1.423 5 11
    1.423 6 12
    1.418 7 13
    1.418 7 24
    1.418 8 14
    1.418 8 15
    1.418 9 16
    1.418 9 17
    1.418 10 18
    1.418 10 19
    1.418 11 20
    1.418 11 21
    1.418 12 22
    1.418 12 23
    1.375 13 14
    1.375 15 16
    1.375 17 18
    1.375 19 20
    1.375 21 22
    1.375 23 24