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Compare Calculated Bonds for C-C

17 01 10 14 40

B1B95/6-31G(2df,p)

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


Values greater than 3.40 are in the 3.40 bin. Values less than 1.00 are in the 1.00 bin.

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histogram chart 100 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 line line line
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1.00 1.20 1.40 1.60 1.80 2.00 2.20 2.40 2.60 2.80 3.00 3.20 3.40
bond lengths (Å)

Summary: (Å)
Average bond length Standard deviation
1.451 0.113

  Species Name Bond Length (Å)
Lowest value C4H7NO Methacrylamide 1.003
Highest value C4H6 1-Methylcyclopropene 3.315

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
C2 Carbon diatomic 1.252 1 2
C2+ carbon diatomic cation 1.407 1 2
C2H- Ethynyl anion 1.241 1 2
C2H Ethynyl radical 1.203 1 2
C2H+ Ethynyl cation 1.253 1 2
HCCH- acetylene anion 1.308 1 2
C2H2 Acetylene 1.197 1 2
C2H2+ acetylene cation 1.246 1 2
H2CC- vinylidene anion 1.336 1 2
C2H3- vinyl anion 1.351 1 2
C2H3 vinyl 1.303 1 2
C2H3+ vinyl cation 1.220 2 3
C2H4- Ethylene anion 1.448 1 2
C2H4 Ethylene 1.323 1 2
C2H4+ Ethylene cation 1.387 1 2
C2H5- Ethyl anion 1.527 1 2
C2H5 Ethyl radical 1.479 1 2
C2H5+ Ethyl cation 1.379 2 3
C2H6 Ethane 1.520 1 2
C2H6+ ethane cation 1.430 1 2
C3 carbon trimer 1.290 1 2
    1.290 1 3
SiC2 Silicon dicarbide 1.269 2 3
CCO Dicarbon monoxide 1.357 1 2
HCCN cyanomethylene 1.294 1 2
HCCO ketenyl radical 1.287 1 2
HCCF Fluoroacetylene 1.192 1 2
HCCF+ fluoroacetylene cation 1.239 1 2
HCCCl Chloroacetylene 1.199 1 2
HCCBr bromoacetylene 1.199 1 2
C2H2O Oxirene 1.261 2 3
CH2CO Ketene 1.306 1 2
HCCOH ethynol 1.199 1 2
CH2CS Thioketene 1.302 1 2
C3H3- Propargyl anion 1.343 1 2
    1.279 2 3
C3H3 Propargyl radical 1.361 1 2
    1.222 2 3
C3H3+ Propargyl cation 1.340 1 2
    1.225 2 3
C3H3 cyclopropenyl radical 1.454 1 3
    1.454 1 4
    1.308 3 4
C3H3+ cyclopropenyl cation 1.360 1 2
    1.360 1 3
    1.360 2 3
CH3CN- acetonitrile anion 1.577 1 2
CH3CN Acetonitrile 1.451 1 2
CH3CN+ Acetonitrile cation 1.398 1 2
CHNCH2 2H-Azirine 1.424 2 3
HCNCH2+ 2H-Azirine cation 1.677 2 3
CHNHCH 1H-Azirine 1.270 2 3
H2CCNH Ethenimine 1.304 1 2
HCCNH2 Ethynamine 1.201 1 2
CH3CO Acetyl radical 1.508 1 2
CH3CO+ acetyl cation 1.421 1 2
CH2CHO Vinyloxy radical 1.419 1 3
CH2COH+ ketene, protonated 1.271 1 2
CH2CHF Ethene, fluoro- 1.317 1 2
C2H3Cl Ethene, chloro- 1.321 1 2
C2H3Br vinyl bromide 1.321 1 2
CH3CCH propyne 1.450 1 2
    1.201 2 3
CH2CCH2 allene 1.299 1 2
    1.299 1 3
C3H4 cyclopropene 1.497 1 2
    1.497 1 3
    1.288 2 3
CH3CHN methylmethaniminyl radical 1.505 1 2
CH2CHNH vinylazine 1.390 1 2
CH3CHO Acetaldehyde 1.498 1 2
CH3CHO+ acetaldehyde cation 1.500 1 2
C2H4O Ethylene oxide 1.460 2 3
C2H4O+ ethylene oxide cation 1.460 2 3
C2H4S Thiirane 1.479 2 3
CH2CHSH Ethenethiol 1.326 1 2
CH3CHS Thioacetaldehyde 1.485 1 2
CH2CH2Cl 2-chloroethyl radical 1.457 1 2
CHClCH3 1-chloroethyl radical 1.476 1 2
C3H5 Allyl radical 1.377 1 3
    1.377 1 4
C3H5+ Allyl cation 1.376 1 3
    1.376 1 4
CH3CHCH 1-propenyl radical 1.305 1 2
    1.498 1 3
C2H5N Aziridine 1.476 3 4
CH2CHNH2 aminoethene 1.331 1 2
CH3CHNH ethanimine 1.492 1 2
CH3CH2O Ethoxy radical 1.518 1 2
CH3CHOH 1-hydroxy-ethyl radical 1.478 1 2
CH3CHOH+ acetaldehyde, protonated 1.442 1 2
CH2CH2OH 2-hydroxy ethyl radical 1.473 2 3
C2H5F fluoroethane 1.509 1 2
CH3CH2Cl Ethyl chloride 1.510 1 2
C2H5Br Ethyl bromide 1.509 1 2
C3H6 Cyclopropane 1.497 1 2
    1.497 1 3
    1.497 2 3
CH2CHCH3 Propene 1.492 1 2
    1.325 2 3
C2H6N+ aziridine, protonated 1.470 2 3
CH3CH2OH Ethanol 1.511 1 2
CH3CH2SH ethanethiol 1.516 1 2
CH3CHCH3 Isopropyl radical 1.483 1 2
    1.483 1 3
CH3CHCH3+ Isopropyl cation 1.430 1 3
    1.430 1 4
C3H7 n-Propyl radical 1.482 1 2
    1.525 2 3
C3H7+ cyclopropane, protonated 1.397 1 2
    1.661 1 3
    1.773 2 3
CH3CH2NH2 Ethylamine 1.524 2 3
C3H8 Propane 1.521 1 2
    1.521 1 3
CH3CH2NH3+ ethylamine, protonated 1.509 2 3
C4 Carbon tetramer 1.287 1 2
    1.309 1 3
    1.309 2 4
C2N2 Cyanogen 1.376 1 2
C3O Tricarbon monoxide 1.269 1 2
C2F2 difluoroacetylene 1.184 1 2
C2Cl2 dichloroacetylene 1.202 1 2
C4H2 Diacetylene 1.363 1 2
    1.206 1 3
    1.206 2 4
HNCCNH Ethenediimine 1.288 1 2
C2H2O2 Ethanedial 1.518 1 2
C3H2O Propadienal 1.315 1 2
    1.286 2 3
CH2CF2 Ethene, 1,1-difluoro- 1.316 1 2
CH2CCl2 Ethene, 1,1-dichloro- 1.323 1 2
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1.326 1 2
CHClCHCl Ethene, 1,2-dichloro-, (E)- 1.324 1 2
CHFCHClz (Z)-1-Chloro-2-fluoroethene 1.321 1 2
CHFCHCl (E)-1-chloro-2-fluoroethene 1.321 1 2
C2H2ClF 1-chloro-1-fluoroethylene 1.318 1 2
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 1.325 1 2
C3H3N acrylonitrile 1.424 1 3
    1.331 3 5
C3H3N+ acrylonitrile cation 1.382 1 3
    1.395 3 5
HOCH2CN cyanomethanol 1.469 1 2
C2H3NO Nitrosoethylene 1.328 1 2
CH3COF Acetyl fluoride 1.492 1 2
CH3COCl Acetyl Chloride 1.494 1 2
CH2ClCHO chloroacetaldehyde 1.513 1 2
C2H3CCH 1-Buten-3-yne 1.417 1 2
    1.333 1 3
    1.204 2 4
C4H4 cyclobutadiene 1.565 1 2
    1.327 1 3
    1.327 2 4
    1.565 3 4
H2CCCCH2 Butatriene 1.265 1 2
    1.310 1 3
    1.310 2 4
NH2CH2CN Aminoacetonitrile 1.470 2 3
NH2CCNH2 Diaminoacetylene 1.205 1 2
CH3COOH Acetic acid 1.499 1 2
CH2CHCHO Acrolein 1.469 1 2
    1.329 2 3
C3H4O 2-Propyn-1-ol 1.454 1 2
    1.200 2 3
C3H4O Cyclopropanone 1.465 1 3
    1.465 1 4
    1.558 3 4
C3H4O Methylketene 1.308 1 2
    1.503 2 3
CH3CHF2 Ethane, 1,1-difluoro- 1.502 1 2
C2H4F2 1,2-difluoroethane 1.502 1 2
CH3CHCl2 Ethane, 1,1-dichloro- 1.507 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- 1.510 1 2
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1.512 1 2
CH3CHFCl Ethane, 1-chloro-1-fluoro- 1.503 1 2
CH2BrCH2Br Ethane, 1,2-dibromo- 1.505 1 2
CH2BrCH2Cl 1-bromo-2-chloroethane 1.507 1 2
C2H5CN ethyl cyanide 1.528 1 2
    1.456 2 3
CH3CONH2 Acetamide 1.514 1 2
CH3CHNOH Acetaldoxime 1.487 1 2
CH3COCH2 Acetonyl radical 1.432 1 3
    1.512 1 4
C2H5OO ethylperoxy radical 1.506 1 2
CH3C(OH)=NH Ethaninidic acid 1.496 1 2
CH3CSNH2 Ethanethioamide 1.502 1 3
CH2FCH2OH 2-fluoroethanol 1.508 1 2
CH2CHCH2F Allyl Fluoride 1.489 1 2
    1.323 2 3
C3H5Cl 1-Propene, 3-chloro- 1.326 1 2
    1.486 2 3
CH2ClCH2OH 2-Chloroethanol 1.512 1 2
C3H5Cl 1-chloro-1-propene(Z) 1.326 1 2
    1.488 2 3
C3H5Cl 1-chloro-1-propene(E) 1.324 1 2
    1.492 2 3
CH2CHCHCH2 1,3-Butadiene 1.450 1 2
    1.333 1 3
    1.333 2 4
CHCCH2CH3 1-Butyne 1.200 1 2
    1.453 2 3
    1.528 3 4
CH3CCCH3 2-Butyne 1.203 1 2
    1.451 1 3
    1.451 2 4
CH2CCHCH3 1,2-Butadiene 1.301 1 2
    1.302 2 3
    1.501 3 4
C4H6 Cyclobutene 1.335 1 2
    1.508 1 3
    1.508 2 4
    1.558 3 4
C4H6 1-Methylcyclopropene 1.496 2 3
    1.091 2 6
    2.249 3 6
    3.315 3 10
C4H6 Methylenecyclopropane 1.314 1 2
    1.460 2 5
    1.460 2 6
    1.527 5 6
C4H6 Bicyclo[1.1.0]butane 1.475 1 2
    1.489 1 3
    1.489 1 4
    1.489 2 3
    1.489 2 4
H2NCHCHNH2 diaminoethylene 1.332 1 2
CH3COCH3- acetone anion 1.514 1 3
    1.514 1 4
CH3COCH3 Acetone 1.510 1 3
    1.510 1 4
C3H6O Propylene oxide 1.499 2 6
    1.462 6 8
C3H6O 2-Propen-1-ol 1.491 1 2
    1.324 2 3
C2H6O2 1,2-Ethanediol 1.513 1 2
CH3CH2CHO Propanal 1.516 1 2
    1.501 2 3
C3H6O Oxetane 1.532 2 3
    1.532 2 4
C3H5OH Cyclopropanol 1.486 1 2
    1.497 1 3
    1.505 2 3
C3H6O Acetone enol 1.490 1 2
    1.330 2 3
C3H6S Thietane 1.534 2 4
    1.534 3 4
CH2SHCH2SH 1,2-Ethanedithiol 1.518 1 2
C3H6S Thiirane, methyl- 1.502 1 2
    1.479 2 3
CH3CSCH3 Thioacetone 1.496 1 3
    1.496 1 4
CH2ClCH2OH2+ 2-chloroethanol, protonated 1.505 1 2
CH3CHCHCH2 methylallyl radical 1.376 1 2
    1.380 2 3
    1.484 3 4
C3H7N Cyclopropylamine 1.497 1 4
    1.497 1 5
    1.501 4 5
HOCH2CH2NH2 monoethanolamine 1.520 2 3
CH3CHFCH3 2-Fluoropropane 1.512 1 4
    1.512 1 5
CH2FCH2CH3 1-Fluoropropane 1.511 1 2
    1.520 2 3
CH3CHClCH3 Propane, 2-chloro- 1.513 2 3
    1.513 2 4
CH2ClCH2CH3 Propane, 1-chloro- 1.514 1 2
    1.520 2 3
CH3CHBrCH3 i-propyl bromide 1.513 1 4
    1.513 1 5
CH3CH2CH2Br n-propyl bromide 1.513 1 2
    1.523 2 3
CH2CHCH2CH3 1-Butene 1.527 1 2
    1.494 2 3
    1.325 3 4
CH2C(CH3)CH3 1-Propene, 2-methyl- 1.330 1 2
    1.499 1 5
    1.499 1 6
CH3CHCHCH3 2-Butene, (Z)- 1.331 1 2
    1.494 1 3
    1.494 2 4
C4H8 methylcyclopropane 1.503 1 2
    1.084 1 3
    1.498 1 4
CH3CHCHCH3 2-Butene, (E)- 1.328 1 2
    1.493 1 3
    1.493 2 4
C4H8 cyclobutane 1.542 1 3
    1.542 1 4
    1.542 2 3
    1.542 2 4
C2H8N2 Ethylenediamine 1.531 1 2
CH3CHOHCH3 Isopropyl alcohol 1.521 1 2
    1.516 1 3
C3H7OH 1-Propanol 1.521 1 2
    1.514 2 3
CH3OC2H5 Ethane, methoxy- 1.510 3 4
CH3CHSHCH3 2-Propanethiol 1.521 1 5
    1.521 1 6
C3H7SH 1-Propanethiol 1.523 4 7
    1.521 7 10
CH2CH(CH3)2 Isobutyl radical 1.485 1 2
    1.529 1 6
    1.529 1 7
CH3CH(NH2)CH3 2-Propanamine 1.521 1 4
    1.521 1 5
NH2CH2CH2CH3 1-Propanamine 1.521 1 2
    1.525 2 3
CH3CH(CH3)CH3 Isobutane 1.525 1 3
    1.525 1 4
    1.525 1 5
CH3CH2CH2CH3 Butane 1.522 1 2
    1.521 1 3
    1.521 2 4
C3H7NH3+ n-propylamine, protonated 1.524 1 2
    1.513 2 3
C3O2 Carbon suboxide 1.271 1 2
    1.271 1 3
CHClCCl2 Trichloroethylene 1.331 1 2
C3H2N2 Malononitrile 1.460 1 2
    1.460 1 3
CHOCOOH oxo acetic acid 1.527 1 2
C3H2O2 Propiolic acid 1.443 1 2
    1.199 2 3
CHCl2CHO dichloroacetaldehyde 1.520 1 2
CH2ClCCCl 1,3-dichloropropyne 1.201 1 2
    1.442 2 3
CHCl2CCH 3,3-dichloropropyne 1.198 1 2
    1.439 2 3
C2H2N2O Furazan 1.412 4 5
C3H3N2- imidizolyl anion 1.380 4 5
C3H3N2 imidazolyl radical 1.464 4 5
C3H3NO Isoxazole 1.415 1 2
    1.352 1 3
C3H3NO Oxazole 1.346 4 5
C3H3NS Thiazole 1.359 3 5
CH3CF3 Ethane, 1,1,1-trifluoro- 1.501 1 2
CHF2CH2F Ethane, 1,1,2-trifluoro 1.510 1 2
CH3CCl3 Ethane, 1,1,1-trichloro- 1.510 1 2
CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1.501 1 2
CH2ClCHCl2 1,1,2-trichloroethane 1.514 1 2
CH3CBr3 1,1,1-tribromoethane 1.510 1 2
C5H4 pentatetraene 1.272 1 2
    1.272 1 3
    1.305 2 4
    1.305 3 5
C3H4N2 1H-Pyrazole 1.374 2 4
    1.405 4 6
C3H4N2 1H-Imidazole 1.363 3 5
C3H4N2 4H-Imidazole 1.489 4 5
C3H4N2 2H-Imidazole 1.449 4 5
C4H4N- pyrrolide anion 1.393 2 4
    1.393 3 5
    1.410 4 5
C4H4N pyrrolide radical 1.450 2 4
    1.450 3 5
    1.355 4 5
C3H4O2 β–Propiolactone 1.522 2 4
    1.527 4 7
C3H4O2 Methyl glyoxal 1.528 1 2
    1.496 2 3
C3H4O2 2-Propenoic acid 1.475 4 5
    1.328 5 7
HOCH2COOH Hydroxyacetic acid 1.505 1 2
C4H4O Furan 1.353 2 4
    1.353 3 5
    1.427 4 5
CH3COCCH 3-butyn-2-one 1.504 1 2
    1.454 2 4
    1.201 4 5
C2H4O3 1,2,3-trioxolane 1.546 4 5
HOCHCCHOH allenediol 1.305 1 2
    1.305 1 3
C4H4S Thiophene 1.363 2 4
    1.363 3 5
    1.418 4 5
C4H4Se selenophene 1.358 2 4
    1.358 3 5
    1.421 4 5
C5H5 cyclopentadienyl radical 1.390 1 2
    1.390 1 5
    1.459 2 3
    1.352 3 4
    1.459 4 5
C5H5- cylopentadienyl anion 1.405 1 2
    1.405 1 4
    1.405 2 3
    1.405 3 5
    1.405 4 5
C4H5N Pyrrole 1.371 3 5
    1.371 4 6
    1.416 5 6
C4H5N (E)-2-Butenenitrile 1.486 4 6
    1.335 6 8
    1.421 8 10
C4H5N (Z)-2-Butenenitrile 1.422 1 3
    1.336 3 5
    1.486 5 7
C4H5N Cyclopropanecarbonitrile 1.432 6 8
    1.511 6 9
    1.511 6 10
    1.489 9 10
H2NCH2COOH Glycine 1.515 1 4
CH2CHCONH2 Acrylamide 1.491 1 2
    1.326 1 5
CH3OCH2CN Methoxyacetonitrile 1.473 3 4
C3H5ClO Oxirane, (chloromethyl)- 1.498 1 3
    1.459 3 4
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 1.330 1 2
    1.454 2 3
    1.329 3 4
C5H6 1-Buten-3-yne, 2-methyl- 1.503 1 8
    1.204 5 7
    1.425 7 8
    1.336 8 9
C5H6 1,3-Cyclopentadiene 1.495 7 9
    1.342 7 10
    1.495 8 9
    1.342 8 11
    1.461 10 11
C5H6 3-Penten-1-yne, (Z)- 1.205 2 3
    1.417 3 5
    1.338 5 7
    1.487 7 11
C5H6 3-Penten-1-yne, (E)- 1.488 1 5
    1.336 5 7
    1.416 7 9
    1.204 9 10
C5H6 Bicyclo[2.1.0]pent-2-ene 1.338 1 2
    1.512 1 3
    1.512 2 4
    1.511 3 4
    1.509 3 5
    1.509 4 5
C5H6 Cyclopropylacetylene 1.430 1 2
    1.511 1 4
    1.511 1 5
    1.203 2 6
    1.491 4 5
C5H6 Propellane 1.507 1 2
    1.507 1 5
    1.507 2 3
    1.564 2 5
    2.232 3 4
    1.507 3 5
    1.507 4 5
C3H6N2 3-Aminopropionitrile 1.544 6 9
    1.454 9 11
C4H6N+ pyrrole, protonated 1.330 2 4
    1.330 3 5
    1.459 4 5
C4H6N+ pyrrole, beta-protonated 1.469 2 4
    1.334 3 5
    1.486 4 5
C4H6N+ pyrrole, alpha-protonated 1.477 2 4
    1.428 3 5
    1.350 4 5
CH3CH2COOH Propanoic Acid 1.503 1 2
    1.516 2 3
CH3COOCH3 methyl acetate 1.501 1 2
CH2CHOCHCH2 Vinyl ether 1.324 2 4
    1.324 3 5
HCOOC2H5 Ethyl formate 1.506 1 2
C3H6O2 1,3-Dioxolane 1.535 2 3
C4H6O Cyclobutanone 1.529 2 3
    1.529 2 4
    1.548 3 5
    1.548 4 5
C4H6O Furan, 2,3-dihydro- 1.327 2 4
    1.505 2 8
    1.538 8 11
CHOCHCHCH3 2-Butenal 1.486 1 2
    1.335 2 3
    1.464 3 4
CH2CHSCHCH2 Divinyl sulfide 1.327 2 4
    1.328 3 5
C4H6S Thiophene, 2,3-dihydro- 1.529 1 4
    1.502 4 9
    1.330 7 9
C4H6S Thiophene, 2,5-dihydro- 1.493 2 4
    1.493 3 5
    1.325 4 5
CH2FCH2CH2F 1,3-difluoropropane 1.512 1 2
    1.512 1 3
CH2ClCHClCH3 Propane, 1,2-dichloro- 1.517 1 5
    1.511 5 8
CH3CCl2CH3 Propane, 2,2-dichloro- 1.512 1 4
    1.512 1 5
C5H7 cyclopentenyl radical 1.370 1 2
    1.370 1 3
    1.504 2 4
    1.504 3 5
    1.535 4 5
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.462 2 3
    1.530 3 4
    1.530 3 5
CH3CH2CH2CN Butanenitrile 1.455 2 3
    1.531 3 4
    1.519 4 5
C3H7NO Propanamide 1.520 5 8
    1.518 8 12
CH2CHCHClCH3 1-Butene, 3-chloro- 1.326 2 4
    1.489 2 6
    1.516 6 10
CH2ClCHCHCH3 2-Butene, 1-chloro- 1.482 1 2
    1.328 2 3
    1.489 3 4
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1.326 2 4
    1.495 2 6
    1.520 6 9
CH2CClCH2CH3 1-Butene, 2-chloro- 1.521 1 5
    1.495 5 10
    1.324 8 10
CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1.488 3 8
    1.489 4 7
    1.329 7 8
CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1.493 1 7
    1.329 5 7
    1.489 5 10
CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1.520 1 5
    1.497 5 11
    1.324 8 11
CHClCHCH2CH3 (E)-1-Chloro-1-butene 1.324 2 5
    1.495 2 8
    1.528 8 12
C5H8 1,3-Butadiene, 2-methyl- 1.336 1 2
    1.460 2 3
    1.499 2 5
    1.333 3 4
C5H8 Cyclopentene 1.539 1 2
    1.539 1 3
    1.502 2 4
    1.502 3 5
    1.329 4 5
C5H8 Bicyclo[1.1.1]pentane 1.543 1 2
    1.543 1 3
    1.543 1 4
    1.543 2 5
    1.543 3 5
    1.543 4 5
C5H8 1,4-Pentadiene 1.501 1 2
    1.501 1 3
    1.326 2 4
    1.326 3 5
C5H8 1,2-Pentadiene 1.519 1 2
    2.540 1 3
    1.302 3 4
    1.301 4 5
C5H8 2,3-Pentadiene 1.303 1 2
    1.303 1 3
    1.501 2 4
    1.501 3 5
C5H8 1,2-Butadiene, 3-methyl- 1.301 1 2
    1.305 2 5
    1.504 5 6
    1.504 5 7
C5H8 1-pentyne 1.200 1 2
    1.452 2 3
    1.531 3 4
    1.519 4 5
C5H8 Ethenylcyclopropane 1.468 1 2
    1.507 1 4
    1.507 1 5
    1.327 2 3
    1.490 4 5
C5H8 Cyclobutane, methylene- 1.512 1 3
    1.548 1 4
    1.512 2 3
    1.548 2 4
    1.322 3 5
C5H8 1,3-Pentadiene, (Z)- 1.333 1 2
    1.449 2 3
    1.337 3 4
    1.491 4 5
C5H8 1,3-Pentadiene, (E)- 1.334 1 2
    1.448 2 3
    1.336 3 4
    1.489 4 5
C5H8 Spiropentane 1.475 1 2
    1.475 1 3
    1.475 1 4
    1.475 1 5
    1.517 2 3
    1.517 4 5
C5H8 Bicyclo[2.1.0]pentane 1.521 1 2
    1.523 1 3
    1.494 1 5
    1.523 2 4
    1.494 2 5
    1.554 3 4
C3H8O2 Propylene glycol 1.522 5 8
    1.513 8 10
CHOCH(CH3)CH3 Propanal, 2-methyl- 1.528 7 10
    1.528 8 10
    1.508 10 11
CH3COCH2CH3 2-Butanone 1.511 1 2
    1.516 2 3
    1.517 3 4
C2H3OC2H5 Ethene, ethoxy- 1.326 1 4
    1.509 7 10
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1.496 6 10
    1.330 10 11
CHOCH2CH2CH3 Butanal 1.521 1 5
    1.519 5 8
    1.502 8 11
C4H8O Cyclobutanol 1.541 1 2
    1.541 1 3
    1.542 2 4
    1.542 3 4
C3H8O2 Hydroperoxide, 1-methylethyl 1.516 4 12
    1.518 8 12
C3H8S2 1,3-Propanedithiol 1.522 1 2
    1.522 1 3
C4H9N Pyrrolidine 1.532 3 5
    1.532 4 6
    1.545 5 6
C4H9N Cyclobutylamine 1.543 4 10
    1.541 4 12
    1.543 7 10
    1.541 7 12
CH3CHClCH2CH3 Butane, 2-chloro- 1.514 1 5
    1.519 5 8
    1.520 8 11
CH2ClCH2CH2CH3 Butane, 1-chloro- 1.513 1 4
    1.526 4 7
    1.522 7 10
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1.519 1 3
    1.519 1 4
    1.519 1 5
CH2CHCH2CH2CH3 1-pentene 1.325 1 2
    1.494 2 3
    1.531 3 4
    1.521 4 5
C5H10 Cyclopentane 1.529 1 4
    1.524 1 5
    1.545 2 3
    1.530 2 5
    1.545 3 4
C5H10 2-Butene, 2-methyl- 1.499 1 11
    1.493 5 9
    1.334 9 11
    1.500 11 12
C5H10 1-Butene, 2-methyl- 1.500 1 12
    1.529 5 9
    1.505 9 12
    1.330 12 13
C5H10 2-Pentene, (Z)- 1.528 1 5
    1.496 5 12
    1.494 8 14
    1.331 12 14
C5H10 2-Pentene, (E)- 1.329 2 4
    1.493 2 8
    1.498 4 11
    1.520 11 15
C5H10 Cyclopropane, 1,1-dimethyl- 1.501 1 2
    1.501 1 3
    1.508 1 4
    1.508 1 5
    1.503 2 3
C3H10N2 1,2-Diaminopropane 1.530 7 14
    1.519 10 14
C4H10O Ethoxy ethane 1.511 2 4
    1.511 3 5
C4H10O 1-Butanol 1.513 1 2
    1.521 2 3
    1.521 3 4
C4H10O Ethanol, 1,1-dimethyl- 1.527 1 5
    1.521 1 9
    1.527 1 13
C4H10O Methyl propyl ether 1.513 3 4
    1.521 4 5
C4H10O Propane, 2-methoxy- 1.524 6 14
    1.524 10 14
C4H10O 2-Butanol, (.+/-.)- 1.520 3 6
    1.526 6 8
    1.521 8 11
C(CH3)3SH 2-Propanethiol, 2-methyl- 1.526 1 3
    1.523 1 4
    1.523 1 5
C4H9SH 1-Butanethiol 1.520 2 3
    1.523 3 4
    1.521 4 5
C2H5SC2H5 Diethyl sulfide 1.519 2 4
    1.519 3 5
CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1.525 1 14
    1.526 7 14
    1.527 11 14
CH3CH(SH)CH2CH3 2-Butanethiol 1.521 3 6
    1.527 6 8
    1.520 8 11
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1.520 3 4
    1.522 3 5
C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1.527 4 15
    1.524 7 15
    1.525 11 15
NH(C2H5)2 diethylamine 1.516 2 4
    1.516 3 5
CH3C(NH2)HCH2CH3 2-Butanamine 1.520 4 8
    1.526 8 10
    1.522 10 13
C5H12 Butane, 2-methyl- 1.522 4 7
    1.530 7 9
    1.525 9 13
    1.525 9 17
C5H12 Pentane 1.523 1 2
    1.523 1 3
    1.522 2 4
    1.522 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 1.209 1 2
    1.363 1 3
    1.363 2 4
C2O4-- oxalate anion 1.570 1 2
C2F4 Tetrafluoroethylene 1.321 1 2
CF3CN Acetonitrile, trifluoro- 1.483 1 2
C4F2 difluorobutadiyne 1.362 1 2
    1.197 1 3
    1.197 2 4
CF2CCl2 difluorodichloroethylene 1.327 1 2
ClCOClCO Oxalyl chloride 1.546 1 2
C2ClF3 Ethene, chlorotrifluoro- 1.323 1 2
C2Cl4 Tetrachloroethylene 1.341 1 2
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1.330 1 2
CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1.327 1 2
C2Br4 tetrabromoethene 1.339 1 2
CF3CHO trifluoroacetaldehyde 1.535 1 2
CCl3CHO trichloroacetaldehyde 1.541 1 2
C6H2 hexatriyne 1.214 1 2
    1.354 1 3
    1.354 2 4
    1.206 3 5
    1.206 4 6
C2H2N4 sym-tetrazine 2.509 1 2
C4H2N2 Fumaronitrile 1.337 1 2
    1.419 1 3
    1.419 2 4
C2H2O4 Oxalic Acid 1.532 1 2
C3H2O3 vinylene carbonate 1.324 5 6
CF3COOH trifluoroacetic acid 1.540 1 2
CHF2CHF2 1,1,2,2-tetrafluoroethane 1.519 1 2
CF3CH2F 1,1,1,2-tetrafluoroethane 1.513 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 1.523 1 2
CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1.524 1 2
CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1.521 1 2
C2H3NO3 Oxamic acid 1.536 1 2
C4H3ClO Furan, 2-chloro 1.353 1 2
    1.426 2 3
    1.352 3 4
C6H4 Benzyne 1.242 1 2
    1.374 1 3
    1.374 2 4
    1.404 3 5
    1.404 4 6
    1.398 5 6
C6H4 (Z)-Hexa-1,5-diyne-3-ene 1.346 1 2
    1.410 1 3
    1.410 2 4
    1.205 3 7
    1.205 4 8
C6H4 (E)-Hexa-1,5-diyne-3-ene 1.346 1 2
    1.411 1 3
    1.411 2 4
    1.205 3 7
    1.205 4 8
C4H4N2 Succinonitrile 1.539 1 2
    1.455 1 3
    1.455 2 4
C4H4N2 Pyridazine 1.377 1 2
    1.390 1 4
    1.390 2 3
C4H4N2 1,3-Diazine 1.386 1 3
    1.386 1 4
C4H4N2 Pyrazine 1.389 3 6
    1.389 4 5
C2H4N4 1H-Tetrazole, 5-methyl- 1.481 2 3
C2H4CO3 Ethylene carbonate 1.531 5 6
C2H4N2O2 Oxalamide 1.540 1 2
C4H4O2 2-Oxetanone, 4-methylene- 1.315 1 10
    1.522 5 7
    1.500 7 10
C2H4N2S2 Ethanedithioamide 1.525 1 2
C3H4S3 1,3-Dithiolane-2-thione 1.515 8 10
C3H4O2S 2H-Thiete-1,1-dioxide 1.333 4 6
    1.507 6 8
C6H5- phenyl anion 1.416 1 2
    1.416 1 3
    1.395 2 4
    1.395 3 5
    1.390 4 6
    1.390 5 6
C5H5N Pyridine 1.386 2 5
    1.386 2 6
    1.388 3 5
    1.388 4 6
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1.499 3 7
    1.487 3 9
    1.499 6 7
    1.487 6 9
    1.491 7 9
    1.410 7 11
C2H5NO3 Nitric acid, ethyl ester 1.508 5 6
C4H5NO Isoxazole, 5-methyl- 1.481 1 5
    1.358 5 10
    1.414 8 10
C4H5NO 3-Methylisoxazole 1.488 1 8
    1.351 5 9
    1.422 8 9
C4H5NS 4-Methylthiazole 1.491 2 7
    1.363 2 11
C3H5Cl3 Propane, 1,2,3-trichloro- 1.521 1 2
    1.521 1 3
C3H5ClO2 Carbonochloridic acid, ethyl ester 1.508 4 8
C6H6 Benzene 1.387 1 2
    1.387 1 6
    1.387 2 3
    1.387 3 4
    1.387 4 5
    1.387 5 6
C6H6 Prismane 1.511 1 2
    1.511 1 3
    1.545 1 4
    1.511 2 3
    1.545 2 6
    1.545 3 5
    1.511 4 5
    1.511 4 6
    1.511 5 6
C6H6 Benzvalene 1.440 1 2
    1.515 1 3
    1.515 1 4
    1.515 2 3
    1.515 2 4
    1.500 3 5
    1.500 4 6
    1.330 5 6
C6H6 Hexa-1,5-diene-3-yne 1.209 1 2
    1.412 1 3
    1.412 2 4
    1.334 3 5
    1.334 4 6
C6H6 2,4-Hexadiyne 1.361 1 2
    1.209 1 3
    1.209 2 4
    1.447 3 5
    1.447 4 6
C6H6 Trimethylenecycopropane 1.435 1 2
    1.435 1 3
    1.326 1 4
    1.435 2 3
    1.326 2 5
    1.326 3 6
C6H6 Dewar Benzene 1.558 1 2
    1.089 1 3
    1.518 1 5
    1.518 1 6
    1.089 2 4
C6H6 1,2,4,5-Hexatetraene 1.459 1 2
    1.308 1 3
    1.308 2 4
    1.297 3 5
    1.297 4 6
C4H6N2 1H-Imidazole, 2-methyl- 1.485 1 7
    1.363 9 11
C5H6N+ Pyridinium 1.375 2 4
    1.375 3 5
    1.390 4 6
    1.390 5 6
C4H6O2 2-Propenoic acid, methyl ester 1.478 7 9
    1.327 9 12
C4H6O2 γ–Butyrolactone 1.516 1 2
    1.519 2 3
    1.526 3 4
C4H6O2 Crotonic Acid 1.468 1 2
    1.331 2 3
    1.486 3 4
C4H6O2 2,3-Butanedione 1.540 1 2
    1.497 1 3
    1.497 2 4
C5H6O 2-methylfuran 1.356 2 4
    1.479 2 6
    1.351 3 5
    1.427 4 5
C5H6O Pentadienal 1.460 1 3
    1.340 3 4
    1.443 4 5
    1.333 5 6
C5H6O 3-Methylfuran 1.353 2 4
    1.351 3 5
    1.436 4 5
    1.490 4 6
C5H6S Thiophene, 2-methyl- 1.419 2 4
    1.360 2 7
    1.364 4 5
    1.492 5 12
C5H6S Thiophene, 3-methyl- 1.425 2 3
    1.360 2 6
    1.365 3 4
    1.496 3 11
C4H6OS Dihydro-3-(2H)-thiophenone 1.519 1 2
    1.529 1 8
    1.516 2 5
C4H6OS Dihydro-2-(3H)-thiophenone 1.516 1 4
    1.519 1 10
    1.527 4 7
C6H7+ benzene, protonated 1.459 1 2
    1.459 1 3
    1.363 2 4
    1.363 3 5
    1.403 4 6
    1.403 5 6
C5H7N 1H-Pyrrole, 1-methyl- 1.415 5 7
    1.372 5 11
    1.372 7 9
C5H7N (E)-3-Pentenenitrile 1.491 4 6
    1.327 6 8
    1.503 8 9
    1.460 9 11
C5H7N (Z)-2-Pentenenitrile 1.423 1 3
    1.336 3 5
    1.489 5 7
    1.529 7 10
C5H7N (E)-2-Pentenenitrile 1.421 2 4
    1.336 4 6
    1.491 6 9
    1.519 9 13
NH2COOC2H5 Urethane 1.510 1 5
CH3CH(NH2)COOH Alanine 1.520 2 3
    1.537 3 4
C4H7NO Methacrylamide 1.006 1 2
    1.003 1 3
NH2CH2CH2COOH β–alanine 1.525 2 3
    1.525 3 4
CH3NHCH2COOH Sarcosine 1.528 3 4
CH3CH(CH3)ONO Isopropyl nitrite 1.516 2 6
    1.516 2 10
C3H7ONO Propyl nitrite 1.522 1 2
    1.512 2 3
C4H7NO 2-Pyrrolidinone 1.524 2 3
    1.525 3 4
    1.535 4 5
C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1.483 1 6
    1.541 2 3
C4H7NO Ethoxyacetonitrile 1.508 1 2
    1.461 4 5
C6H8 1,4-Cyclohexadiene 1.496 1 4
    1.496 1 6
    1.496 2 3
    1.496 2 5
    1.327 3 4
    1.327 5 6
C6H8 Bicyclo[3.1.0]hex-2-ene 1.519 1 2
    1.513 1 3
    1.497 1 4
    1.505 2 5
    1.508 3 4
    1.483 3 6
    1.332 5 6
C6H8 (E)-hexa-1,3,5-triene 1.344 1 2
    1.443 1 3
    1.443 2 4
    1.335 3 5
    1.335 4 6
C6H8 Bicyclo[2.1.1]hex-2-ene 1.331 1 2
    1.526 1 4
    1.526 2 3
    1.555 3 5
    1.555 3 6
    1.555 4 5
    1.555 4 6
C6H8 3-Methylenecyclopentene 1.543 1 4
    1.517 1 10
    1.499 4 11
    1.333 7 10
    1.455 10 13
    1.336 11 13
C6H8 (Z)-hexa-1,3,5-triene 1.347 1 2
    1.445 1 3
    1.445 2 4
    1.335 3 5
    1.335 4 6
C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1.316 1 2
    1.520 1 4
    1.520 1 5
    1.520 2 3
    1.520 2 6
    1.592 3 4
    1.592 5 6
C6H8 (Z)-hexa-2,3,4-triene 1.496 7 13
    1.496 8 14
    1.264 11 12
    1.314 11 14
    1.314 12 13
C3H8O3 1,2,3-Propanetriol 1.519 3 5
    1.523 5 8
C5H8O 2H-Pyran, 3,4-dihydro- 1.331 2 4
    1.498 4 7
    1.526 7 10
    1.517 10 13
C5H8O Cyclopentanone 1.523 2 3
    1.523 2 4
    1.524 3 5
    1.524 4 6
    1.533 5 6
C4H8O2 1,4-Dioxane 1.516 1 3
    1.516 2 4
C4H8O2 Ethyl acetate 1.501 1 2
    1.507 5 6
C4H8O2 1,3-Dioxolane, 2-methyl- 1.503 1 5
    1.536 9 12
C4H8O2 1,3-Dioxane 1.520 4 6
    1.520 5 6
NH2CONHC2H5 Urea, ethyl- 1.517 1 5
C5H8O Methyl cyclopropyl ketone 1.506 2 3
    1.486 2 4
    1.511 4 5
    1.511 4 6
    1.479 5 6
C4H8O2 Ethene, 1,1-dimethoxy- 1.337 1 2
C5H8O Furan, 2,3-dihydro-5-methyl- 1.536 1 5
    1.502 5 8
    1.331 8 14
    1.482 10 14
C3H8O2S (Methylsulfonyl)ethane 1.517 1 5
C4H8OS s-Ethyl thioacetate 1.506 2 7
    1.521 10 14
C4H8Cl2 1,4-Dichlorobutane 1.514 3 5
    1.514 4 6
    1.528 5 6
C4H8Cl2 Butane, 1,2-dichloro- 1.517 4 7
    1.517 7 8
    1.520 8 12
C4H8Cl2 Butane, 1,3-dichloro- 1.514 1 5
    1.520 5 8
    1.514 8 11
C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1.514 3 5
    1.514 4 6
    1.526 5 6
C4H8O2 Butanoic acid 1.502 1 2
    1.528 2 3
    1.520 3 4
C5H9N Pentanenitrile 1.523 1 2
    1.532 1 4
    1.522 2 3
    1.455 4 6
C5H9N Propanenitrile, 2,2-dimethyl- 1.468 1 2
    1.534 1 3
    1.534 1 4
    1.534 1 5
C5H9N 1,2,3,6-Tetrahydropyridine 1.329 2 4
    1.501 2 13
    1.499 4 7
    1.527 7 10
C5H9N Butanenitrile, 2-methyl- 1.462 1 14
    1.531 3 14
    1.521 7 11
    1.538 11 14
C4H9NO Butanamide 1.521 1 5
    1.520 5 8
    1.519 8 14
C4H9NO Propanamide, 2-methyl- 1.527 1 8
    1.527 5 8
    1.523 8 13
C4H9ClO 1-Chloro-2-ethoxyethane 1.513 1 3
    1.511 4 5
C6H10 cyclohexene 1.330 1 2
    1.499 1 4
    1.499 2 3
    1.525 3 5
    1.525 4 6
    1.524 5 6
C6H10 1,5-Hexadiene 1.535 1 2
    1.493 1 3
    1.493 2 4
    1.325 3 5
    1.325 4 6
C6H10 1-Hexyne 1.522 1 5
    1.522 5 8
    1.532 8 11
    1.453 11 16
    1.202 14 16
C6H10 Cyclopentene, 1-methyl- 1.332 1 3
    1.489 1 7
    1.508 1 10
    1.501 3 16
    1.536 10 13
    1.538 13 16
C6H10 2-Hexyne 1.521 1 5
    1.451 2 6
    1.454 3 4
    1.532 3 5
    1.204 4 6
C6H10 1-Butyne, 3,3-dimethyl- 1.463 1 2
    1.202 1 6
    1.535 2 3
    1.535 2 4
    1.535 2 5
C6H10 3-Hexyne 1.203 1 2
    1.455 1 3
    1.455 2 4
    1.529 3 5
    1.529 4 6
C6H10 Cyclopentene, 3-methyl- 1.329 2 4
    1.506 2 12
    1.503 4 7
    1.537 7 10
    1.541 10 12
    1.523 12 16
C6H10 Cyclopentene, 4-methyl- 1.329 2 4
    1.501 2 7
    1.501 4 10
    1.541 7 12
    1.541 10 12
    1.519 12 16
C6H10 2,4-Hexadiene, (E,Z)- 1.489 1 15
    1.492 5 9
    1.339 9 11
    1.448 11 13
    1.337 13 15
C6H10 2,4-Hexadiene, (E,E)- 1.490 1 6
    1.490 2 5
    1.447 3 4
    1.336 3 5
    1.336 4 6
C6H10 2,4-Hexadiene, (Z,Z)- 1.340 2 4
    1.492 2 16
    1.448 4 6
    1.340 6 8
    1.492 8 12
C6H10 1,4-Hexadiene, (Z)- 1.493 1 5
    1.331 5 7
    1.495 7 9
    1.503 9 12
    1.326 12 14
C6H10 1,4-Hexadiene, (E)- 1.492 1 5
    1.328 5 7
    1.494 7 9
    1.503 9 12
    1.326 12 14
C6H10 1,3-Hexadiene, (Z)- 1.340 2 4
    1.498 2 12
    1.451 4 6
    1.335 6 9
    1.521 12 16
C6H10 1,3-Hexadiene, (E)- 1.333 3 5
    1.449 5 7
    1.336 7 9
    1.494 9 12
    1.520 12 16
C6H10 Bicyclo[3.1.0]hexane 1.536 1 3
    1.536 1 4
    1.499 2 5
    1.499 2 6
    1.511 3 5
    1.511 4 6
    1.501 5 6
C5H10O 2-methylbutyraldehyde 1.508 1 2
    1.534 2 3
    1.518 2 5
    1.521 3 4
C5H10O 3-Pentanone 1.514 2 3
    1.514 2 4
    1.516 3 5
    1.516 4 6
C5H10O Cyclopentanol 1.545 3 6
    1.525 3 12
    1.541 6 9
    1.525 9 14
    1.527 12 14
C5H10O 2-Pentanone 1.522 1 2
    1.519 2 3
    1.515 3 4
    1.511 4 5
C4H10O2 1,3-Butanediol 1.520 5 9
    1.518 9 11
    1.515 11 14
C4H10O2 1,4-Butanediol 1.515 3 5
    1.515 4 6
    1.521 5 6
C4H10O2 Ethane, 1,2-dimethoxy- 1.513 5 6
C5H10O 2H-Pyran, tetrahydro- 1.526 2 5
    1.526 2 6
    1.521 5 8
    1.521 6 7
C4H10O2 1,1-Dimethoxyethane 1.521 5 6
C5H10O 2-Butanone, 3-methyl- 1.512 2 6
    1.524 2 8
    1.532 8 15
    1.526 8 16
C5H10O Oxetane, 3,3-dimethyl- 1.514 1 9
    1.519 5 9
    1.541 9 10
    1.541 9 11
C4H10OS Diethyl sulfoxide 1.516 1 12
    1.517 5 9
C4H10S2 1,4-Butanedithiol 1.521 3 5
    1.521 4 6
    1.525 5 6
C5H10S 2H-Thiopyran, tetrahydro- 1.526 2 3
    1.526 2 4
    1.521 3 5
    1.521 4 6
C5H10S Cyclopentanethiol 1.546 3 6
    1.531 3 12
    1.541 6 9
    1.528 9 14
    1.523 12 14
C5H10S Thiophene, tetrahydro-2-methyl- 1.518 1 9
    1.524 6 11
    1.523 9 14
    1.520 11 14
C5H10S Thiophene, tetrahydro-3-methyl- 1.524 2 9
    1.527 6 9
    1.529 9 14
    1.524 11 14
C5H10S 3-Ethylthio-1-propene 1.325 3 5
    1.494 5 8
    1.519 12 16
C5H11N Piperidine 1.526 1 4
    1.526 1 5
    1.522 4 7
    1.522 5 6
C5H11N Cyclopentanamine 1.525 2 8
    1.525 2 9
    1.549 6 7
    1.533 6 9
    1.533 7 8
C4H11NO Diethylhydroxylamine 1.516 4 6
    1.516 5 7
C5H11Cl Pentane, 1-chloro- 1.513 1 3
    1.525 3 4
    1.524 4 5
    1.522 5 6
C6H12 Cyclopentane, methyl- 1.528 2 5
    1.528 2 8
    1.518 2 18
    1.534 5 14
    1.534 8 11
    1.548 11 14
C6H12 Cyclohexane 1.526 1 5
    1.526 1 6
    1.526 2 4
    1.526 2 5
    1.526 3 4
    1.526 3 6
C6H12 2,3-dimethylbut-1-ene 1.329 1 2
    1.511 2 3
    1.500 2 4
    1.529 3 5
    1.529 3 6
C6H12 hex-1-ene 1.325 1 2
    1.494 2 3
    1.528 3 4
    1.522 4 5
    1.521 5 6
C6H12 (E)-3-methylpent-2-ene 1.493 1 15
    1.500 5 17
    1.529 9 12
    1.506 12 17
    1.335 15 17
C6H12 (Z)-3-methylpent-2-ene 1.530 1 5
    1.506 5 16
    1.501 8 16
    1.493 12 17
    1.335 16 17
C6H12 (1r,3r)-1,3-dimethylcyclobutane 1.543 1 3
    1.545 1 4
    1.543 2 3
    1.545 2 4
    1.513 3 5
    1.517 4 6
C6H12 (E)-2-Hexene 1.492 1 2
    1.327 2 3
    1.493 3 4
    1.529 4 5
    1.520 5 6
C6H12 Ethylcyclobutane 1.522 1 5
    1.521 5 14
    1.542 8 11
    1.542 8 16
    1.549 11 14
    1.546 14 16
C6H12 (Z)-hex-3-ene 1.330 1 2
    1.495 1 3
    1.495 2 4
    1.527 3 5
    1.527 4 6
C6H12 (Z)-hex-2-ene 1.493 1 2
    1.330 2 3
    1.494 3 4
    1.529 4 5
    1.520 5 6
C6H12 (E)-hex-3-ene 1.327 1 2
    1.494 1 3
    1.494 2 4
    1.527 3 5
    1.527 4 6
C4H6(CH3)2 1,1-dimethylcyclobutane 1.552 1 3
    1.552 1 4
    1.522 1 5
    1.516 1 6
    1.540 2 3
    1.540 2 4
C4H12N2 2-Methyl-1,2-propanediamine 1.546 1 10
    1.525 1 11
    1.525 1 12
C4H12N2 1,2-Butanediamine 1.523 4 11
    1.526 11 17
    1.527 14 17
C5H12O 1-Pentanol 1.514 3 6
    1.522 6 9
    1.524 9 12
    1.522 12 15
C5H12O 1-Butanol, 3-methyl- 1.527 11 18
    1.527 12 18
    1.517 13 14
    1.532 13 18
C5H12O 1-Butanol, 2-methyl- 1.524 1 10
    1.521 7 10
    1.529 10 16
    1.524 12 16
C5H12O 3-Pentanol 1.518 1 2
    1.524 1 3
    1.520 2 4
    1.521 3 5
C5H12O 2-Butanol, 3-methyl- 1.525 1 13
    1.521 5 11
    1.528 11 13
    1.525 13 15
C5H12O Butane, 1-methoxy- 1.522 1 2
    1.523 2 6
    1.514 5 6
C5H12O Propane, 1-ethoxy- 1.511 1 5
    1.514 9 12
    1.521 12 15
C5H12O Propane, 2-methoxy-2-methyl- 1.522 2 3
    1.528 2 7
    1.527 2 8
C5H12O 2-Pentanol 1.521 1 7
    1.521 7 9
    1.522 9 15
    1.522 11 15
C5H12S 1-Pentanethiol 1.521 3 6
    1.524 6 9
    1.524 9 12
    1.522 12 15
C5H12S 1-Butanethiol, 3-methyl- 1.535 1 6
    1.526 1 7
    1.526 1 8
    1.523 5 6
C5H12S Butane, 1-(methylthio)- 1.522 1 2
    1.525 2 6
    1.521 5 6
C5H12S 1-Propanethiol, 2,2-dimethyl- 1.531 1 2
    1.534 1 6
    1.529 1 7
    1.529 1 8
C5H12S 1-Butanethiol, 2-methyl- 1.525 1 10
    1.527 7 10
    1.532 10 16
    1.523 12 16
C5H12S 2-Butanethiol, 3-methyl- 1.527 1 13
    1.520 5 11
    1.536 11 13
    1.528 13 15
C5H12S Ethyl propyl sulfide 1.519 1 5
    1.522 9 12
    1.523 12 15
C5H12S Propane, 2-(ethylthio)- 1.521 1 2
    1.523 3 6
    1.523 4 6
C5H12S Propane, 2-methyl-2-(methylthio)- 1.527 2 3
    1.524 2 7
    1.524 2 8
C6H14 Butane, 2,2-dimethyl- 1.523 1 2
    1.539 2 3
    1.529 3 4
    1.529 3 5
    1.529 3 6
C6H14 Butane, 2,3-dimethyl- 1.540 1 2
    1.527 1 5
    1.527 1 6
    1.527 2 7
    1.527 2 8
C6H14 Pentane, 3-methyl- 1.525 1 2
    1.531 1 4
    1.531 1 5
    1.523 4 6
    1.523 5 7
C6H14 Pentane, 2-methyl- 1.522 1 9
    1.526 5 14
    1.524 9 12
    1.530 12 14
    1.525 14 16
C6H14 Hexane 1.522 1 6
    1.522 2 5
    1.523 3 4
    1.523 3 6
    1.523 4 5
CF3COF trifluoroacetyl fluoride 1.535 1 2
CF3COO- trifluoro acetate anion 1.571 1 2
CH(CN)3 tricyanomethane 1.467 1 3
    1.467 1 4
    1.467 1 5
HN=C=C(CN)2 Dicyanoketenimine 1.335 1 2
    1.421 1 4
    1.421 1 5
CF3CHF2 pentafluoroethane 1.528 1 2
C4H2O3 Maleic Anhydride 1.483 2 6
    1.483 3 7
    1.327 6 7
C5H4O2 4-Cyclopentene-1,3-dione 1.518 1 2
    1.518 1 3
    1.487 2 4
    1.487 3 5
    1.337 4 5
C5H4O2 furfural 1.361 2 3
    1.414 3 5
    1.364 4 5
    1.450 4 6
C5H5NO 3-Pyridinol 1.393 2 3
    1.389 3 4
    1.383 4 5
    1.389 5 6
C5H5NO 2-Pyridinol 1.396 2 3
    1.379 3 4
    1.392 4 5
    1.382 5 6
C5H5NO 4-Pyridinol 1.386 2 3
    1.391 3 4
    1.390 4 5
    1.383 5 6
C5H5NO 3(2H)-Pyridinone 1.518 2 3
    1.467 3 4
    1.340 4 5
    1.461 5 6
C5H5NO 3(6H)-Pyridinone 1.493 2 3
    1.461 3 4
    1.336 4 5
    1.485 5 6
C5H5NO 3(4H)-Pyridinone 1.486 2 3
    1.512 3 4
    1.487 4 5
    1.335 5 6
C5H5NO 2(5H)-Pyridinone 1.474 2 3
    1.331 3 4
    1.482 4 5
    1.492 5 6
C5H5NO 2(3H)-Pyridinone 1.517 2 3
    1.487 3 4
    1.335 4 5
    1.457 5 6
C5H5NO 4(3H)-Pryidinone 1.490 2 3
    1.518 3 4
    1.459 4 5
    1.344 5 6
C5H5NO 4(1H)-Pryidinone 1.349 2 3
    1.461 3 4
    1.461 4 5
    1.349 5 6
C5H5NO 2(1H)-Pyridinone 1.446 2 3
    1.358 3 4
    1.420 4 5
    1.355 5 6
C6H5F Fluorobenzene 1.383 2 3
    1.383 2 4
    1.388 3 5
    1.388 4 6
    1.388 5 7
    1.388 6 7
C6H5Cl chlorobenzene 1.387 2 3
    1.387 2 4
    1.388 3 5
    1.388 4 6
    1.388 5 7
    1.388 6 7
C6H5OH phenol 1.391 1 2
    1.391 1 6
    1.388 2 3
    1.387 3 4
    1.390 4 5
    1.385 5 6
C6H6O 2,5-Cyclohexadienone 1.472 1 3
    1.472 1 4
    1.486 2 5
    1.486 2 6
    1.333 3 5
    1.333 4 6
C7H7+ cycloheptatrienyl cation 1.389 1 2
    1.389 1 7
    1.389 2 3
    1.389 3 4
    1.389 4 5
    1.389 5 6
    1.389 6 7
C6H5NH2 aniline 1.397 1 2
    1.397 1 6
    1.385 2 3
    1.388 3 4
    1.388 4 5
    1.385 5 6
HO2CCHNH2CH2OH Serine 1.519 1 4
    1.522 4 5
C6H5CH3 toluene 1.393 1 2
    1.393 1 6
    1.502 1 7
    1.387 2 3
    1.388 3 4
    1.388 4 5
    1.387 5 6
C7H8 Norbornadiene 1.545 1 2
    1.545 1 3
    1.532 2 4
    1.532 2 6
    1.532 3 5
    1.532 3 7
    1.329 4 5
    1.329 6 7
C5H8O2 Acetylacetone 1.526 1 2
    1.526 1 3
    1.502 2 4
    1.502 3 5
C7H10 Norbornene 1.533 1 2
    1.533 1 3
    1.509 2 4
    1.553 2 6
    1.509 3 5
    1.553 3 7
    1.332 4 5
    1.546 6 7
C6H10O cyclohexanone 1.514 1 2
    1.514 1 3
    1.532 2 4
    1.532 3 5
    1.524 4 6
    1.524 5 6
C6H12O Oxepane 1.527 2 3
    1.528 3 4
    1.528 4 5
    1.524 5 6
    1.520 6 7
C6H13N cyclohexanamine 1.524 1 2
    1.524 1 6
    1.524 2 3
    1.522 3 4
    1.529 4 5
    1.525 5 6
C7H14 cycloheptane 1.529 1 2
    1.529 1 3
    1.530 2 4
    1.530 3 5
    1.528 4 6
    1.528 5 7
    1.524 6 7
C3H7OC3H7 di-n-propyl ether 1.514 2 4
    1.514 3 5
    1.521 4 6
    1.521 5 7
C6H15N triethylamine 1.519 2 5
    1.519 3 6
    1.519 4 7
C7H16 heptane 1.523 1 2
    1.523 1 3
    1.523 2 4
    1.523 3 5
    1.522 4 6
    1.522 5 7
C7H16 3-methylhexane 1.525 1 3
    1.530 1 4
    1.529 1 5
    1.521 4 6
    1.523 5 7
    1.521 7 8
C2F6 hexafluoroethane 1.540 1 2
C4F4 tetrafluorcyclobutadiene 1.564 1 2
    1.320 1 4
    1.320 2 3
    1.564 3 4
C2Cl6 hexachloroethane 1.575 1 2
CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1.554 1 2
CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1.546 1 2
CF3CF2Cl pentafluorochloroethane 1.542 1 2
C6H4O2 parabenzoquinone 1.479 1 3
    1.479 1 4
    1.479 2 5
    1.479 2 6
    1.335 3 6
    1.335 4 5
C6H4F2 orthodifluorobenzene 1.381 1 2
    1.378 1 6
    1.378 2 3
    1.384 3 4
    1.386 4 5
    1.384 5 6
C6H4F2 1,4-difluorobenzene 1.382 1 3
    1.382 1 4
    1.382 2 5
    1.382 2 6
    1.386 3 6
    1.386 4 5
C6H4Cl2 1,2-dichlorobenzene 1.392 1 2
    1.388 1 3
    1.388 2 4
    1.384 3 5
    1.384 4 6
    1.387 5 6
C6H4Cl2 1,4-dichlorobenzene 1.386 1 3
    1.386 1 4
    1.386 2 5
    1.386 2 6
    1.385 3 6
    1.385 4 5
C6H4Cl2 1,3-dichlorobenzene 1.386 1 2
    1.386 1 3
    1.386 2 4
    1.386 3 5
    1.385 4 6
    1.385 5 6
C6H5NO nitrosobenzene 1.391 1 2
    1.387 1 6
    1.380 2 3
    1.393 3 4
    1.387 4 5
    1.385 5 6
C8H6 Pentalene 1.493 1 2
    1.342 1 7
    1.344 2 3
    1.468 3 8
    1.493 4 5
    1.342 4 8
    1.344 5 6
    1.468 6 7
    1.457 7 8
C6H5CCH phenylacetylene 1.423 1 2
    1.398 1 3
    1.398 1 4
    1.204 2 8
    1.385 3 5
    1.385 4 6
    1.389 5 7
    1.389 6 7
C8H6 benzocyclobutadiene 1.432 1 2
    1.348 1 7
    1.362 2 3
    1.432 3 4
    1.341 5 6
    1.508 6 7
C8H6 Calicene 1.345 1 2
    1.448 1 5
    1.448 1 6
    1.419 2 3
    1.419 2 4
    1.320 3 4
    1.357 5 7
    1.357 6 8
    1.446 7 8
C6H5CHO benzaldehyde 1.393 1 2
    1.390 1 6
    1.474 1 7
    1.382 2 3
    1.391 3 4
    1.387 4 5
    1.385 5 6
C6H5CHCH2 Styrene 1.398 1 2
    1.396 1 6
    1.464 1 7
    1.384 2 3
    1.390 3 4
    1.387 4 5
    1.386 5 6
    1.331 7 8
C8H8 cubane 1.556 1 2
    1.556 1 3
    1.556 1 5
    1.556 2 4
    1.556 2 6
    1.556 3 4
    1.556 3 7
    1.556 4 8
    1.556 5 6
    1.556 5 7
    1.556 6 8
    1.556 7 8
C8H8 cyclooctatetraene 1.334 1 2
    1.465 1 5
    1.465 2 6
    1.334 3 4
    1.465 3 7
    1.465 4 8
    1.334 5 7
    1.334 6 8
C6H5OCH3 Anisole 1.392 1 2
    1.395 1 6
    1.391 2 3
    1.384 3 4
    1.391 4 5
    1.382 5 6
C5H9NO2 Proline 1.533 1 2
    1.526 1 6
    1.542 2 3
    1.527 3 4
C6H5CH2CH3 Ethylbenzene 1.393 1 2
    1.393 1 6
    1.505 1 7
    1.388 2 3
    1.388 3 4
    1.388 4 5
    1.388 5 6
    1.529 7 8
C6H12N2 Triethylenediamine 1.552 3 6
    1.552 4 8
    1.552 5 7
C6H12O2 Hexanoic acid 1.521 1 2
    1.522 2 3
    1.521 3 4
    1.518 4 5
    1.502 5 6
C6H12O2 Methyl pivalate 1.523 1 2
    1.519 2 3
    1.532 2 4
    1.532 2 5
C8H14 Bicyclo[2.2.2]octane 1.529 1 3
    1.529 1 4
    1.529 1 5
    1.529 2 6
    1.529 2 7
    1.529 2 8
    1.542 3 6
    1.542 4 8
    1.542 5 7
C8H18 Octane 1.523 1 2
    1.523 1 3
    1.523 2 4
    1.523 3 5
    1.523 4 6
    1.522 5 7
    1.522 6 8
(CH3)3CC(CH3)3 tetramethylbutane 1.572 1 2
    1.533 1 3
    1.533 1 4
    1.533 1 5
    1.533 2 6
    1.533 2 7
    1.533 2 8
C(CN)4 tetracyanomethane 1.476 1 2
    1.476 1 3
    1.476 1 4
    1.476 1 5
C3F6 hexafluoropropene 1.325 1 2
    1.493 2 3
C6H3F3 Benzene trifluoride 123 1.386 1 2
    1.386 1 3
    1.382 2 4
    1.382 3 5
    1.387 4 6
    1.387 5 6
C5H4N4 purine 1.396 4 5
    1.389 5 6
C6H5NO2 Nitrobenzene 1.384 1 2
    1.384 1 6
    1.386 2 3
    1.389 3 4
    1.389 4 5
    1.386 5 6
C6H5COOH benzoic acid 1.393 1 2
    1.392 1 6
    1.480 1 7
    1.384 2 3
    1.390 3 4
    1.389 4 5
    1.386 5 6
C9H8 Indene 1.389 1 2
    1.391 1 4
    1.389 2 3
    1.387 3 6
    1.380 4 5
    1.402 5 6
    1.499 5 9
    1.457 6 7
    1.339 7 8
    1.499 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
    1.338 2 6
    1.338 3 7
    1.338 4 8
    1.338 5 9
    1.463 6 7
    1.463 8 9
CH3COC6H5 acetophenone 1.511 1 2
    1.494 2 3
    1.391 3 5
    1.392 3 6
    1.387 5 7
    1.383 6 8
    1.387 7 9
    1.390 8 9
C9H12 n-propyl benzene 1.387 1 2
    1.391 1 6
    1.387 2 3
    1.387 3 4
    1.387 4 5
    1.391 5 6
    1.503 6 7
    1.529 7 8
    1.521 8 9
C9H20 Nonane 1.522 1 2
    1.522 1 3
    1.522 2 4
    1.522 3 5
    1.522 4 6
    1.522 5 7
    1.521 6 8
    1.521 7 9
C6N4 Tetracyanoethylene 1.352 1 2
    1.426 1 3
    1.426 1 4
    1.426 2 5
    1.426 2 6
C4F6 perfluorobutadiene 1.328 1 2
    1.444 2 3
    1.328 3 4
C10H8 naphthalene 1.368 1 2
    1.413 1 9
    1.409 2 3
    1.368 3 4
    1.413 4 10
    1.368 5 6
    1.413 5 10
    1.409 6 7
    1.368 7 8
    1.413 8 9
    1.423 9 10
C10H8 Azulene 1.389 1 3
    1.389 1 4
    1.396 2 9
    1.396 2 10
    1.389 3 5
    1.389 4 6
    1.383 5 7
    1.383 6 8
    1.486 7 8
    1.396 7 9
    1.396 8 10
C10H16 adamantane 1.530 1 5
    1.530 1 7
    1.530 1 9
    1.530 2 5
    1.530 2 8
    1.530 2 10
    1.530 3 6
    1.530 3 7
    1.530 3 10
    1.530 4 6
    1.530 4 8
    1.530 4 9
C10H22 Decane 1.522 1 2
    1.522 1 3
    1.522 2 4
    1.522 3 5
    1.522 4 6
    1.522 5 7
    1.522 6 8
    1.521 7 9
    1.521 8 10
C3F8 perfluoropropane 1.539 1 2
    1.539 1 3
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 biphenylene 1.498 1 2
    1.415 1 3
    1.364 1 5
    1.415 2 4
    1.364 2 9
    1.498 3 4
    1.364 3 8
    1.364 4 12
    1.410 5 6
    1.381 6 7
    1.410 7 8
    1.410 9 10
    1.381 10 11
    1.410 11 12
C12H10 Heptalene 1.433 1 2
    1.355 1 7
    1.348 2 3
    1.437 3 4
    1.343 4 5
    1.469 5 6
    1.466 6 7
    1.355 6 12
    1.469 7 8
    1.343 8 9
    1.437 9 10
    1.348 10 11
    1.433 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 1.391 3 5
    1.395 3 7
    1.391 4 6
    1.395 4 8
    1.385 5 9
    1.385 6 10
    1.381 7 11
    1.381 8 12
    1.386 9 13
    1.386 10 14
    1.392 11 13
    1.392 12 14
C14H14 Bibenzyl 1.386 1 5
    1.386 1 7
    1.386 2 3
    1.386 2 6
    1.392 3 10
    1.387 4 6
    1.386 4 11
    1.386 5 1
    1.387 5 8
    1.386 8 12
    1.392 9 12
    1.502 9 13
    1.392 10 11
    1.502 10 14
C16H10 Pyrene 1.418 1 2
    1.417 1 3
    1.417 1 4
    1.417 2 5
    1.417 2 6
    1.395 3 7
    1.430 3 11
    1.395 4 8
    1.430 4 12
    1.395 5 9
    1.430 5 13
    1.395 6 10
    1.430 6 14
    1.385 7 15
    1.385 8 15
    1.385 9 16
    1.385 10 16
    1.352 11 14
    1.352 12 13
C19H16 Triphenylmethane 1.518 1 3
    1.518 1 4
    1.518 1 5
    1.390 3 6
    1.393 3 9
    1.390 4 7
    1.393 4 10
    1.390 5 8
    1.393 5 11
    1.389 6 12
    1.389 7 13
    1.389 8 14
    1.384 9 15
    1.384 10 16
    1.384 11 17
    1.385 12 18
    1.385 13 19
    1.385 14 20
    1.388 15 18
    1.388 16 19
    1.388 17 20
C24H12 Coronene 1.418 1 2
    1.418 1 6
    1.410 1 7
    1.418 2 3
    1.410 2 8
    1.418 3 4
    1.410 3 9
    1.418 4 5
    1.410 4 10
    1.418 5 6
    1.410 5 11
    1.410 6 12
    1.415 7 13
    1.415 7 24
    1.415 8 14
    1.415 8 15
    1.415 9 16
    1.415 9 17
    1.415 10 18
    1.415 10 19
    1.415 11 20
    1.415 11 21
    1.415 12 22
    1.415 12 23
    1.363 13 14
    1.363 15 16
    1.363 17 18
    1.363 19 20
    1.363 21 22
    1.363 23 24
C60 Buckminsterfullerene 1.442 1 2
    1.442 1 5
    1.385 1 58
    1.442 2 3
    1.385 2 15
    1.442 3 4
    1.385 3 12
    1.442 4 5
    1.385 4 9
    1.385 5 6
    1.442 6 7
    1.442 6 60
    1.385 7 8
    1.442 7 29
    1.442 8 9
    1.442 8 26
    1.442 9 10
    1.385 10 11
    1.442 10 25
    1.442 11 12
    1.442 11 22
    1.442 12 13
    1.385 13 14
    1.442 13 21
    1.442 14 15
    1.442 14 18
    1.442 15 16
    1.442 16 17
    1.385 16 57
    1.442 17 18
    1.385 17 43
    1.385 18 19
    1.442 19 20
    1.442 19 41
    1.385 20 21
    1.442 20 39
    1.442 21 22
    1.385 22 23
    1.442 23 24
    1.442 23 38
    1.385 24 25
    1.442 24 36
    1.442 25 26
    1.385 26 27
    1.442 27 28
    1.442 27 35
    1.385 28 29
    1.442 28 33
    1.442 29 30
    1.385 30 31
    1.442 30 60
    1.442 31 32
    1.442 31 54
    1.385 32 33
    1.442 32 52
    1.442 33 34
    1.442 34 35
    1.385 34 50
    1.385 35 36
    1.442 36 37
    1.442 37 38
    1.385 37 49
    1.385 38 39
    1.442 39 40
    1.442 40 41
    1.385 40 48
    1.385 41 42
    1.442 42 43
    1.442 42 46
    1.442 43 44
    1.442 44 45
    1.385 44 56
    1.442 45 46
    1.385 45 53
    1.385 46 47
    1.442 47 48
    1.442 47 51
    1.442 48 49
    1.442 49 50
    1.442 50 51
    1.385 51 52
    1.442 52 53
    1.442 53 54
    1.385 54 55
    1.442 55 56
    1.442 55 59
    1.442 56 57
    1.442 57 58
    1.442 58 59
    1.385 59 60