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Compare Calculated Bonds for C-C

17 01 10 14 40

MP2/aug-cc-pVTZ

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
histogram chart 0 line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line line line line histogram chart line line histogram chart line line line line line line line line line line line histogram chart line line histogram chart line
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
1.449 0.152

  Species Name Bond Length (Å)
Lowest value C4H8 methylcyclopropane 1.082
Highest value C4H6 1-Methylcyclopropene 3.324

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
C2 Carbon diatomic 1.260 1 2
C2+ carbon diatomic cation 1.402 1 2
C2H- Ethynyl anion 1.256 1 2
C2H Ethynyl radical 1.174 1 2
C2H+ Ethynyl cation 1.228 1 2
HCCH- acetylene anion 1.214 1 2
C2H2 Acetylene 1.212 1 2
C2H2+ acetylene cation 1.253 1 2
H2CC- vinylidene anion 1.332 1 2
CCH2 vinylidene 1.299 1 2
C2H3- vinyl anion 1.359 1 2
C2H3 vinyl 1.282 1 2
C2H3+ vinyl cation 1.229 2 3
C2H4- Ethylene anion 1.414 1 2
C2H4 Ethylene 1.333 1 2
C2H4+ Ethylene cation 1.409 1 2
C2H5- Ethyl anion 1.530 1 2
C2H5 Ethyl radical 1.486 1 2
C2H6 Ethane 1.524 1 2
C2H6+ ethane cation 1.431 1 2
C3 carbon trimer 1.299 1 2
    1.299 1 3
SiC2 Silicon dicarbide 1.281 2 3
CCO Dicarbon monoxide 1.373 1 2
HCCN cyanomethylene 1.373 1 2
HCCO ketenyl radical 1.319 1 2
HCCF Fluoroacetylene 1.205 1 2
HCCCl Chloroacetylene 1.213 1 2
HCCBr bromoacetylene 1.215 1 2
C2H2O Oxirene 1.273 2 3
CH2CO Ketene 1.317 1 2
CH2CS Thioketene 1.316 1 2
C3H3- Propargyl anion 1.363 1 2
    1.274 2 3
C3H3+ Propargyl cation 1.354 1 2
    1.227 2 3
C3H3 cyclopropenyl radical 1.459 1 3
    1.459 1 4
    1.320 3 4
C3H3+ cyclopropenyl cation 1.366 1 2
    1.366 1 3
    1.366 2 3
CH3CN- acetonitrile anion 1.460 1 2
CH3CN Acetonitrile 1.457 1 2
CH3CN+ Acetonitrile cation 1.405 1 2
CHNCH2 2H-Azirine 1.441 2 3
HCNCH2+ 2H-Azirine cation 1.714 2 3
CHNHCH 1H-Azirine 1.282 2 3
H2CCNH Ethenimine 1.314 1 2
HCCNH2 Ethynamine 1.214 1 2
CH2COH+ ketene, protonated 1.278 1 2
CH2CHF Ethene, fluoro- 1.324 1 2
C2H3Cl Ethene, chloro- 1.328 1 2
C2H3Br vinyl bromide 1.328 1 2
CH3CCH propyne 1.458 1 2
    1.215 2 3
CH2CCH2 allene 1.309 1 2
    1.309 1 3
C3H4 cyclopropene 1.509 1 2
    1.509 1 3
    1.299 2 3
CH3CHN methylmethaniminyl radical 1.505 1 2
CH2CHNH vinylazine 1.402 1 2
CH3CHO Acetaldehyde 1.498 1 2
CH3CHO+ acetaldehyde cation 1.492 1 2
C2H4O Ethylene oxide 1.463 2 3
C2H4O+ ethylene oxide cation 1.457 2 3
C2H4S Thiirane 1.479 2 3
CH2CHSH Ethenethiol 1.336 1 2
CH3CHS Thioacetaldehyde 1.491 1 2
CH2CH2Cl 2-chloroethyl radical 1.468 1 2
CHClCH3 1-chloroethyl radical 1.481 1 2
C3H5 Allyl radical 1.373 1 3
    1.373 1 4
C3H5+ Allyl cation 1.379 1 3
    1.379 1 4
CH3CHCH 1-propenyl radical 1.284 1 2
    1.500 1 3
CH3CHNH ethanimine 1.494 1 2
CH3CH2O Ethoxy radical 1.517 1 2
CH3CHOH 1-hydroxy-ethyl radical 1.481 1 2
CH3CHOH+ acetaldehyde, protonated 1.447 1 2
CH2CH2OH 2-hydroxy ethyl radical 1.477 2 3
C2H5F fluoroethane 1.505 1 2
CH3CH2Cl Ethyl chloride 1.511 1 2
C2H5Br Ethyl bromide 1.511 1 2
C3H6 Cyclopropane 1.505 1 2
    1.505 1 3
    1.505 2 3
CH2CHCH3 Propene 1.495 1 2
    1.335 2 3
C2H6N+ aziridine, protonated 1.474 2 3
CH3CH2OH Ethanol 1.510 1 2
CH3CH2SH ethanethiol 1.518 1 2
CH3CHCH3 Isopropyl radical 1.488 1 2
    1.488 1 3
CH3CHCH3+ Isopropyl cation 1.432 1 3
    1.432 1 4
C3H7 n-Propyl radical 1.487 1 2
    1.526 2 3
C3H7+ cyclopropane, protonated 1.391 1 2
    1.716 1 3
    1.785 2 3
CH3CH2NH2 Ethylamine 1.519 2 3
C3H8 Propane 1.524 1 2
    1.524 1 3
CH3CH2NH3+ ethylamine, protonated 1.511 2 3
C4 Carbon tetramer 1.293 1 2
    1.308 1 3
    1.308 2 4
C2N2 Cyanogen 1.378 1 2
C3O Tricarbon monoxide 1.277 1 2
HCCCN Cyanoacetylene 1.378 2 3
    1.214 3 4
C4H2 Diacetylene 1.369 1 2
    1.220 1 3
    1.220 2 4
HNCCNH Ethenediimine 1.307 1 2
C2H2O2 Ethanedial 1.515 1 2
C3H2O Propadienal 1.335 1 2
    1.313 2 3
CH2CF2 Ethene, 1,1-difluoro- 1.326 1 2
C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1.328 1 2
C2H2F2 Ethene, 1,2-difluoro-, (E)- 1.326 1 2
CH2CCl2 Ethene, 1,1-dichloro- 1.332 1 2
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1.338 1 2
CHFCHClz (Z)-1-Chloro-2-fluoroethene 1.329 1 2
CHFCHCl (E)-1-chloro-2-fluoroethene 1.328 1 2
C2H2ClF 1-chloro-1-fluoroethylene 1.326 1 2
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 1.334 1 2
C3H3N acrylonitrile 1.433 1 3
    1.336 3 5
C3H3N+ acrylonitrile cation 1.394 1 3
    1.405 3 5
HOCH2CN cyanomethanol 1.471 1 2
CH3COF Acetyl fluoride 1.490 1 2
CH3COCl Acetyl Chloride 1.493 1 2
CH2ClCHO chloroacetaldehyde 1.516 1 2
C2H3CCH 1-Buten-3-yne 1.428 1 2
    1.339 1 3
    1.216 2 4
C4H4 cyclobutadiene 1.568 1 2
    1.343 1 3
    1.343 2 4
    1.568 3 4
NH2CH2CN Aminoacetonitrile 1.473 2 3
NH2CCNH2 Diaminoacetylene 1.213 1 2
CH3COOH Acetic acid 1.497 1 2
CH2CHCHO Acrolein 1.469 1 2
    1.339 2 3
C3H4O 2-Propyn-1-ol 1.460 1 2
    1.213 2 3
CHOCH2OH hydroxy acetaldehyde 1.517 1 2
C3H4O Cyclopropanone 1.486 1 3
    1.486 1 4
    1.606 3 4
C3H4O Methylketene 1.317 1 2
    1.507 2 3
CH3CHF2 Ethane, 1,1-difluoro- 1.498 1 2
C2H4F2 1,2-difluoroethane 1.499 1 2
CH3CHCl2 Ethane, 1,1-dichloro- 1.507 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- 1.508 1 2
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1.510 1 2
CH2BrCH2Br Ethane, 1,2-dibromo- 1.504 1 2
CH2BrCH2Cl 1-bromo-2-chloroethane 1.507 1 2
C2H5CN ethyl cyanide 1.529 1 2
    1.461 2 3
CH3CONH2 Acetamide 1.510 1 2
CH3CHNOH Acetaldoxime 1.490 1 2
CH3COCH2 Acetonyl radical 1.475 1 3
    1.510 1 4
CH3C(OH)=NH Ethaninidic acid 1.495 1 2
CH3CSNH2 Ethanethioamide 1.505 1 3
CH2FCH2OH 2-fluoroethanol 1.505 1 2
CH2CHCH2F Allyl Fluoride 1.491 1 2
    1.333 2 3
C3H5Cl 1-Propene, 3-chloro- 1.309 1 2
    1.503 2 3
CH2ClCH2OH 2-Chloroethanol 1.511 1 2
C3H5Cl 1-chloro-1-propene(Z) 1.339 1 2
    1.495 2 3
C3H5Cl 1-chloro-1-propene(E) 1.334 1 2
    1.498 2 3
CH2CHCHCH2 1,3-Butadiene 1.465 1 2
    1.340 1 3
    1.340 2 4
CHCCH2CH3 1-Butyne 1.215 1 2
    1.461 2 3
    1.529 3 4
CH2CCHCH3 1,2-Butadiene 1.311 1 2
    1.310 2 3
    1.503 3 4
C4H6 Cyclobutene 1.346 1 2
    1.513 1 3
    1.513 2 4
    1.565 3 4
C4H6 1-Methylcyclopropene 1.511 2 3
    1.087 2 6
    2.253 3 6
    3.324 3 10
C4H6 Methylenecyclopropane 1.346 1 2
    1.412 2 5
    1.412 2 6
    1.495 5 6
C4H6 Bicyclo[1.1.0]butane 1.484 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 1.507 1 3
    1.507 1 4
CH3COCH3 Acetone 1.509 1 3
    1.509 1 4
C3H6O Propylene oxide 1.497 2 6
    1.462 6 8
C3H6O 2-Propen-1-ol 1.491 1 2
    1.334 2 3
CH3CH2CHO Propanal 1.521 1 2
    1.500 2 3
C3H6O Oxetane 1.534 2 3
    1.534 2 4
C3H5OH Cyclopropanol 1.489 1 2
    1.500 1 3
    1.517 2 3
C3H6O Acetone enol 1.489 1 2
    1.338 2 3
C3H6S Thietane 1.539 2 4
    1.539 3 4
C3H6S Thiirane, methyl- 1.501 1 2
    1.481 2 3
CH3CSCH3 Thioacetone 1.500 1 3
    1.500 1 4
CH2ClCH2OH2+ 2-chloroethanol, protonated 1.505 1 2
CH3CHCHCH2 methylallyl radical 1.375 1 2
    1.372 2 3
    1.490 3 4
C3H7N Cyclopropylamine 1.500 1 4
    1.500 1 5
    1.503 4 5
HOCH2CH2NH2 monoethanolamine 1.517 2 3
CH3CHFCH3 2-Fluoropropane 1.510 1 4
    1.510 1 5
CH2FCH2CH3 1-Fluoropropane 1.509 1 2
    1.523 2 3
CH3CHClCH3 Propane, 2-chloro- 1.514 2 3
    1.514 2 4
CH2ClCH2CH3 Propane, 1-chloro- 1.512 1 2
    1.525 2 3
CH3CHBrCH3 i-propyl bromide 1.511 1 4
    1.511 1 5
CH3CH2CH2Br n-propyl bromide 1.510 1 2
    1.525 2 3
CH2CHCH2CH3 1-Butene 1.528 1 2
    1.496 2 3
    1.335 3 4
CH2C(CH3)CH3 1-Propene, 2-methyl- 1.340 1 2
    1.504 1 5
    1.504 1 6
CH3CHCHCH3 2-Butene, (Z)- 1.345 1 2
    1.500 1 3
    1.500 2 4
C4H8 methylcyclopropane 1.504 1 2
    1.082 1 3
    1.504 1 4
C4H8 cyclobutane 1.546 1 3
    1.546 1 4
    1.546 2 3
    1.546 2 4
C2H8N2 Ethylenediamine 1.531 1 2
CH3CHOHCH3 Isopropyl alcohol 1.520 1 2
    1.513 1 3
C3H7OH 1-Propanol 1.523 1 2
    1.513 2 3
CH3CH(NH2)CH3 2-Propanamine 1.519 1 4
    1.519 1 5
NH2CH2CH2CH3 1-Propanamine 1.522 1 2
    1.523 2 3
CH3CH(CH3)CH3 Isobutane 1.524 1 3
    1.524 1 4
    1.524 1 5
CH3CH2CH2CH3 Butane 1.523 1 2
    1.523 1 3
    1.523 2 4
C3H7NH3+ n-propylamine, protonated 1.526 1 2
    1.514 2 3
C3O2 Carbon suboxide 1.277 1 2
    1.277 1 3
C2HF3 Trifluoroethylene 1.326 1 2
C3H2N2 Malononitrile 1.463 1 2
    1.463 1 3
C3H2O2 Propiolic acid 1.446 1 2
    1.214 2 3
CHCl2CHO dichloroacetaldehyde 1.526 1 2
CH2ClCCCl 1,3-dichloropropyne 1.216 1 2
    1.448 2 3
CHCl2CCH 3,3-dichloropropyne 1.215 1 2
    1.445 2 3
C2H2N2O Furazan 1.400 4 5
C3H3N2- imidizolyl anion 1.393 4 5
C3H3N2 imidazolyl radical 1.433 4 5
C3H3NO Isoxazole 1.412 1 2
    1.363 1 3
C3H3NO Oxazole 3.144 4 5
C3H3NS Thiazole 1.376 3 5
CH3CF3 Ethane, 1,1,1-trifluoro- 1.486 1 2
CHF2CH2F Ethane, 1,1,2-trifluoro 1.508 1 2
CH3CCl3 Ethane, 1,1,1-trichloro- 1.518 1 2
CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1.502 1 2
CH2ClCHCl2 1,1,2-trichloroethane 1.510 1 2
CH3CBr3 1,1,1-tribromoethane 1.510 1 2
C5H4 pentatetraene 1.279 1 2
    1.279 1 3
    1.317 2 4
    1.317 3 5
C3H4N2 1H-Imidazole 1.377 3 5
C3H4N2 2H-Imidazole 1.449 4 5
C4H4N- pyrrolide anion 1.405 2 4
    1.405 3 5
    1.416 4 5
C4H4N pyrrolide radical 1.442 2 4
    1.442 3 5
    1.375 4 5
C3H4O2 β–Propiolactone 1.522 2 4
    1.528 4 7
C3H4O2 Methyl glyoxal 1.526 1 2
    1.495 2 3
HOCH2COOH Hydroxyacetic acid 1.506 1 2
CH3COCCH 3-butyn-2-one 1.502 1 2
    1.458 2 4
    1.217 4 5
C2H4O3 1,2,3-trioxolane 1.549 4 5
HOCHCCHOH allenediol 1.313 1 2
    1.313 1 3
C4H4S Thiophene 1.371 2 4
    1.371 3 5
    1.423 4 5
C4H4Se selenophene 1.375 2 4
    1.375 3 5
    1.416 4 5
C5H5- cylopentadienyl anion 1.415 1 2
    1.415 1 4
    1.415 2 3
    1.415 3 5
    1.415 4 5
C4H5N Pyrrole 1.382 3 5
    1.382 4 6
    1.417 5 6
C4H5N (E)-2-Butenenitrile 1.490 4 6
    1.340 6 8
    1.427 8 10
C4H5N (Z)-2-Butenenitrile 1.428 1 3
    1.341 3 5
    1.489 5 7
H2NCH2COOH Glycine 1.506 1 4
CH3OCH2CN Methoxyacetonitrile 1.475 3 4
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 1.340 1 2
    1.456 2 3
    1.339 3 4
C5H6 1-Buten-3-yne, 2-methyl- 1.502 1 8
    1.219 5 7
    1.429 7 8
    1.342 8 9
C5H6 1,3-Cyclopentadiene 1.497 7 9
    1.353 7 10
    1.497 8 9
    1.353 8 11
    1.462 10 11
C5H6 3-Penten-1-yne, (E)- 1.492 1 5
    1.342 5 7
    1.423 7 9
    1.219 9 10
C5H6 Bicyclo[2.1.0]pent-2-ene 1.352 1 2
    1.512 1 3
    1.512 2 4
    1.525 3 4
    1.514 3 5
    1.514 4 5
C5H6 Cyclopropylacetylene 1.434 1 2
    1.512 1 4
    1.512 1 5
    1.217 2 6
    1.498 4 5
C5H6 Propellane 1.518 1 2
    1.518 1 5
    1.518 2 3
    1.596 2 5
    2.237 3 4
    1.518 3 5
    1.518 4 5
C4H6N+ pyrrole, protonated 1.340 2 4
    1.340 3 5
    1.460 4 5
C4H6N+ pyrrole, beta-protonated 1.472 2 4
    1.345 3 5
    1.489 4 5
C4H6N+ pyrrole, alpha-protonated 1.482 2 4
    1.435 3 5
    1.356 4 5
CH3CH2COOH Propanoic Acid 1.503 1 2
    1.518 2 3
CH3COOCH3 methyl acetate 1.489 1 2
CH2CHOCHCH2 Vinyl ether 1.335 2 4
    1.330 3 5
HCOOC2H5 Ethyl formate 1.508 1 2
C4H6O Cyclobutanone 1.534 2 3
    1.534 2 4
    1.555 3 5
    1.555 4 5
C4H6O Furan, 2,5-dihydro- 1.497 2 3
    1.333 3 4
    1.497 4 5
CHOCHCHCH3 2-Butenal 1.490 1 2
    1.340 2 3
    1.464 3 4
CH2CHSCHCH2 Divinyl sulfide 1.337 2 4
    1.339 3 5
C4H6S Thiophene, 2,5-dihydro- 1.498 2 4
    1.498 3 5
    1.333 4 5
CH2FCH2CH2F 1,3-difluoropropane 1.510 1 2
    1.510 1 3
CH3CCl2CH3 Propane, 2,2-dichloro- 1.512 1 4
    1.512 1 5
C5H7 cyclopentenyl radical 1.365 1 2
    1.365 1 3
    1.510 2 4
    1.510 3 5
    1.540 4 5
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.464 2 3
    1.530 3 4
    1.530 3 5
CH3CH2CH2CN Butanenitrile 1.765 2 3
    1.090 3 4
    2.159 4 5
CH2ClCHCHCH3 2-Butene, 1-chloro- 1.484 1 2
    1.337 2 3
    1.494 3 4
C5H8 1,3-Butadiene, 2-methyl- 1.343 1 2
    1.463 2 3
    1.500 2 5
    1.340 3 4
C5H8 Cyclopentene 1.542 1 2
    1.542 1 3
    1.506 2 4
    1.506 3 5
    1.338 4 5
C5H8 Bicyclo[1.1.1]pentane 1.551 1 2
    1.551 1 3
    1.551 1 4
    1.551 2 5
    1.551 3 5
    1.551 4 5
C5H8 1,2-Butadiene, 3-methyl- 1.312 1 2
    1.311 2 5
    1.505 5 6
    1.505 5 7
C5H8 1-pentyne 1.216 1 2
    1.458 2 3
    1.531 3 4
    1.522 4 5
C5H8 Ethenylcyclopropane 1.468 1 2
    1.513 1 4
    1.513 1 5
    1.337 2 3
    1.500 4 5
C5H8 Cyclobutane, methylene- 1.519 1 3
    1.554 1 4
    1.519 2 3
    1.554 2 4
    1.330 3 5
C5H8 1,3-Pentadiene, (Z)- 1.339 1 2
    1.467 2 3
    1.340 3 4
    1.495 4 5
C5H8 1,3-Pentadiene, (E)- 1.340 1 2
    1.455 2 3
    1.341 3 4
    1.494 4 5
C5H8 Bicyclo[2.1.0]pentane 1.528 1 2
    1.527 1 3
    1.497 1 5
    1.527 2 4
    1.497 2 5
    1.562 3 4
CH3COCH2CH3 2-Butanone 1.513 1 2
    1.516 2 3
    1.519 3 4
CHOCH2CH2CH3 Butanal 1.523 1 5
    1.518 5 8
    1.502 8 11
C3H8O2 1,3-Propanediol 1.514 1 2
    1.522 1 3
CH3CHClCH2CH3 Butane, 2-chloro- 1.513 1 5
    1.516 5 8
    1.521 8 11
CH2ClCH2CH2CH3 Butane, 1-chloro- 1.512 1 4
    1.525 4 7
    1.524 7 10
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1.498 1 3
    1.498 1 4
    1.498 1 5
CH2CHCH2CH2CH3 1-pentene 1.335 1 2
    1.496 2 3
    1.527 3 4
    1.523 4 5
C5H10 2-Pentene, (Z)- 1.529 1 5
    1.496 5 12
    1.497 8 14
    1.339 12 14
C5H10 Cyclopropane, 1,1-dimethyl- 1.503 1 2
    1.503 1 3
    1.507 1 4
    1.507 1 5
    1.512 2 3
C4H10O Ethoxy ethane 1.517 2 4
    1.517 3 5
C4H10O 1-Butanol 1.510 1 2
    1.521 2 3
    1.522 3 4
C4H10O Ethanol, 1,1-dimethyl- 1.523 1 5
    2.148 1 9
    2.161 1 13
C4H10O 1-Propanol, 2-methyl- 1.522 1 2
    1.523 1 3
    1.523 1 4
C4H10O Methyl propyl ether 1.512 3 4
    1.524 4 5
C(CH3)3SH 2-Propanethiol, 2-methyl- 1.526 1 3
    1.523 1 4
    1.523 1 5
C4H9SH 1-Butanethiol 1.521 2 3
    1.524 3 4
    1.524 4 5
C2H5SC2H5 Diethyl sulfide 1.528 2 4
    1.528 3 5
NH(C2H5)2 diethylamine 1.518 2 4
    1.518 3 5
C5H12 Butane, 2-methyl- 1.524 4 7
    1.528 7 9
    1.525 9 13
    1.524 9 17
CF3CN Acetonitrile, trifluoro- 1.419 1 2
C4F2 difluorobutadiyne 1.370 1 2
    1.211 1 3
    1.211 2 4
CF2CCl2 difluorodichloroethylene 1.334 1 2
ClCOClCO Oxalyl chloride 1.548 1 2
C2ClF3 Ethene, chlorotrifluoro- 1.331 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 1.350 1 2
C6H2 hexatriyne 1.231 1 2
    1.359 1 3
    1.359 2 4
    1.223 3 5
    1.223 4 6
C4H2N2 Fumaronitrile 1.346 1 2
    1.424 1 3
    1.424 2 4
C2H2O4 Oxalic Acid 1.535 1 2
C3H2O3 vinylene carbonate 1.333 5 6
CF3COOH trifluoroacetic acid 1.546 1 2
CHF2CHF2 1,1,2,2-tetrafluoroethane 1.519 1 2
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1.522 1 2
CH2ClCCl3 1,1,1,2-tetrachloroethane 1.522 1 2
CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1.522 1 2
CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1.521 1 2
C2H4CO3 Ethylene carbonate 1.527 5 6
C2H4N2S2 Ethanedithioamide 1.524 1 2
C6H5- phenyl anion 1.418 1 2
    1.418 1 3
    1.405 2 4
    1.405 3 5
    1.396 4 6
    1.396 5 6
C5H5N Pyridine 1.391 2 5
    1.391 2 6
    1.393 3 5
    1.393 4 6
C6H6 Benzene 1.394 1 2
    1.394 1 6
    1.394 2 3
    1.394 3 4
    1.394 4 5
    1.394 5 6
C6H6 Prismane 1.523 1 2
    1.523 1 3
    1.553 1 4
    1.523 2 3
    1.553 2 6
    1.553 3 5
    1.523 4 5
    1.523 4 6
    1.523 5 6
C6H6 Benzvalene 1.458 1 2
    1.524 1 3
    1.524 1 4
    1.524 2 3
    1.524 2 4
    1.500 3 5
    1.500 4 6
    1.345 5 6
C6H6 Hexa-1,5-diene-3-yne 1.225 1 2
    1.419 1 3
    1.419 2 4
    1.343 3 5
    1.343 4 6
C6H6 Trimethylenecycopropane 1.441 1 2
    1.441 1 3
    1.337 1 4
    1.441 2 3
    1.337 2 5
    1.337 3 6
C6H6 Dewar Benzene 1.577 1 2
    1.087 1 3
    1.521 1 5
    1.521 1 6
    1.087 2 4
C6H6 1,2,4,5-Hexatetraene 1.462 1 2
    1.317 1 3
    1.317 2 4
    1.309 3 5
    1.309 4 6
C6H6 Fulvene 1.344 1 2
    1.470 1 3
    1.470 1 4
    1.355 3 5
    1.355 4 6
    1.473 5 6
C5H6N+ Pyridinium 1.384 2 4
    1.384 3 5
    1.393 4 6
    1.393 5 6
C4H6O2 γ–Butyrolactone 1.517 1 2
    1.522 2 3
    1.525 3 4
C5H6O Pentadienal 1.462 1 3
    1.349 3 4
    1.447 4 5
    1.343 5 6
C6H7+ benzene, protonated 1.458 1 2
    1.458 1 3
    1.373 2 4
    1.373 3 5
    1.405 4 6
    1.405 5 6
C5H7N Cyclobutanecarbonitrile 1.450 2 3
    1.552 3 5
    1.552 3 6
    1.545 4 5
    1.545 4 6
C6H8 Bicyclo[3.1.0]hex-2-ene 1.525 1 2
    1.519 1 3
    1.499 1 4
    1.508 2 5
    1.506 3 4
    1.489 3 6
    1.341 5 6
C5H8O Cyclopentanone 1.761 2 3
    2.200 2 4
    2.454 3 5
    1.092 4 6
    1.761 5 6
C4H8O2 Ethyl acetate 1.501 1 2
    1.508 5 6
C4H8O2 1,3-Dioxane 1.520 4 6
    1.520 5 6
C4H8O2 Butanoic acid 1.499 1 2
    1.533 2 3
    1.523 3 4
C5H9N Pentanenitrile 1.522 1 2
    1.530 1 4
    1.523 2 3
    1.459 4 6
C5H9N Propanenitrile, 2,2-dimethyl- 1.466 1 2
    1.536 1 3
    1.536 1 4
    1.536 1 5
C6H10 cyclohexene 1.339 1 2
    1.502 1 4
    1.502 2 3
    1.526 3 5
    1.526 4 6
    1.524 5 6
C6H10 1,5-Hexadiene 1.536 1 2
    1.494 1 3
    1.494 2 4
    1.336 3 5
    1.336 4 6
C6H10 1-Hexyne 1.523 1 5
    1.522 5 8
    1.530 8 11
    1.458 11 16
    1.216 14 16
C6H10 3-Hexyne 1.219 1 2
    1.461 1 3
    1.461 2 4
    1.530 3 5
    1.530 4 6
C6H10 Bicyclo[3.1.0]hexane 1.538 1 3
    1.538 1 4
    1.506 2 5
    1.506 2 6
    1.515 3 5
    1.515 4 6
    1.511 5 6
C5H10O 2-methylbutyraldehyde 1.506 1 2
    1.536 2 3
    1.519 2 5
    1.524 3 4
C5H10O 3-Pentanone 1.514 2 3
    1.514 2 4
    1.518 3 5
    1.518 4 6
C5H10O 2H-Pyran, tetrahydro- 1.526 2 5
    1.526 2 6
    1.520 5 8
    1.520 6 7
C5H10S 2H-Thiopyran, tetrahydro- 1.526 2 3
    1.526 2 4
    1.522 3 5
    1.522 4 6
C5H11N Piperidine 1.526 1 4
    1.526 1 5
    1.522 4 7
    1.522 5 6
C5H11Cl Pentane, 1-chloro- 1.512 1 3
    1.525 3 4
    1.523 4 5
    1.523 5 6
C6H12 2,3-dimethylbut-1-ene 1.339 1 2
    1.508 2 3
    1.502 2 4
    1.530 3 5
    1.530 3 6
C6H12 hex-1-ene 1.336 1 2
    1.495 2 3
    1.529 3 4
    1.523 4 5
    1.524 5 6
C6H12 (Z)-hex-3-ene 1.341 1 2
    1.497 1 3
    1.497 2 4
    1.530 3 5
    1.530 4 6
C6H12 (E)-hex-3-ene 1.338 1 2
    1.496 1 3
    1.496 2 4
    1.529 3 5
    1.529 4 6
F2CCCF2 tetrafluoroallene 1.298 1 2
    1.298 1 3
CF3COO- trifluoro acetate anion 1.568 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 1.531 1 2
C5H4O2 furfural 1.372 2 3
    1.414 3 5
    1.376 4 5
    1.454 4 6
C6H5F Fluorobenzene 1.386 2 3
    1.386 2 4
    1.393 3 5
    1.393 4 6
    1.394 5 7
    1.394 6 7
C6H5Cl chlorobenzene 1.391 2 3
    1.391 2 4
    1.393 3 5
    1.393 4 6
    1.394 5 7
    1.394 6 7
C6H5Br bromobenzene 1.391 2 3
    1.391 2 4
    1.394 3 5
    1.394 4 6
    1.393 5 7
    1.393 6 7
C6H5OH phenol 1.393 1 2
    1.393 1 6
    1.394 2 3
    1.392 3 4
    1.395 4 5
    1.391 5 6
C6H6O 2,5-Cyclohexadienone 1.471 1 3
    1.471 1 4
    1.488 2 5
    1.488 2 6
    1.344 3 5
    1.344 4 6
C7H7+ cycloheptatrienyl cation 1.396 1 2
    1.396 1 7
    1.396 2 3
    1.396 3 4
    1.396 4 5
    1.396 5 6
    1.396 6 7
C6H5NH2 aniline 1.399 1 2
    1.399 1 6
    1.392 2 3
    1.393 3 4
    1.393 4 5
    1.392 5 6
C6H5CH3 toluene 1.397 1 2
    1.397 1 6
    1.502 1 7
    1.394 2 3
    1.393 3 4
    1.393 4 5
    1.394 5 6
C7H10 Norbornene 1.538 1 2
    1.538 1 3
    1.510 2 4
    1.559 2 6
    1.510 3 5
    1.559 3 7
    1.347 4 5
    1.552 6 7
C6H10O cyclohexanone 1.508 1 2
    1.508 1 3
    1.531 2 4
    1.531 3 5
    1.523 4 6
    1.523 5 6
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 1.528 2 3
    1.530 3 4
    1.530 4 5
    1.526 5 6
    1.520 6 7
C7H14 cycloheptane 1.531 1 2
    1.531 1 3
    1.532 2 4
    1.532 3 5
    1.530 4 6
    1.530 5 7
    1.526 6 7
C3H7OC3H7 di-n-propyl ether 1.513 2 4
    1.513 3 5
    1.523 4 6
    1.523 5 7
C4F4 tetrafluorcyclobutadiene 1.530 1 2
    1.346 1 4
    1.346 2 3
    1.530 3 4
C2Cl6 hexachloroethane 1.572 1 2
CF3CF2Cl pentafluorochloroethane 1.551 1 2
C6H4F2 1,4-difluorobenzene 1.386 1 3
    1.386 1 4
    1.386 2 5
    1.386 2 6
    1.393 3 6
    1.393 4 5
C6H4Cl2 1,4-dichlorobenzene 1.392 1 3
    1.392 1 4
    1.392 2 5
    1.392 2 6
    1.392 3 6
    1.392 4 5
C6H4Cl2 1,3-dichlorobenzene 1.393 1 2
    1.393 1 3
    1.392 2 4
    1.392 3 5
    1.392 4 6
    1.392 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
    1.394 6 8
    1.394 7 8
C6H5NO nitrosobenzene 1.396 1 2
    1.394 1 6
    1.389 2 3
    1.399 3 4
    1.394 4 5
    1.392 5 6
C6H5CCH phenylacetylene 1.427 1 2
    1.402 1 3
    1.402 1 4
    1.219 2 8
    1.391 3 5
    1.391 4 6
    1.394 5 7
    1.394 6 7
C8H6 Calicene 1.352 1 2
    1.447 1 5
    1.447 1 6
    1.426 2 3
    1.426 2 4
    1.333 3 4
    1.372 5 7
    1.372 6 8
    1.446 7 8
C6H5CHO benzaldehyde 1.398 1 2
    1.396 1 6
    1.478 1 7
    1.389 2 3
    1.398 3 4
    1.394 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 1.395 1 2
    1.398 1 6
    1.397 2 3
    1.390 3 4
    1.396 4 5
    1.388 5 6
C5H9NO2 Proline 1.537 1 2
    1.527 1 6
    1.546 2 3
    1.529 3 4
C6H5CH2CH3 Ethylbenzene 1.398 1 2
    1.398 1 6
    1.502 1 7
    1.394 2 3
    1.395 3 4
    1.395 4 5
    1.394 5 6
    1.528 7 8
C6H12N2 Triethylenediamine 1.553 3 6
    1.553 4 8
    1.553 5 7
C(CN)4 tetracyanomethane 1.476 1 2
    1.476 1 3
    1.476 1 4
    1.476 1 5
C3F6 hexafluoropropene 1.333 1 2
    1.493 2 3
C6H5NO2 Nitrobenzene 1.389 1 2
    1.389 1 6
    1.392 2 3
    1.394 3 4
    1.394 4 5
    1.392 5 6
CH3COC6H5 acetophenone 1.505 1 2
    1.497 2 3
    1.398 3 5
    1.396 3 6
    1.393 5 7
    1.393 6 8
    1.394 7 9
    1.394 8 9
C9H12 n-propyl benzene 1.394 1 2
    1.398 1 6
    1.395 2 3
    1.395 3 4
    1.394 4 5
    1.398 5 6
    1.501 6 7
    1.528 7 8
    1.523 8 9
C10H8 naphthalene 1.378 1 2
    1.415 1 9
    1.411 2 3
    1.378 3 4
    1.415 4 10
    1.378 5 6
    1.415 5 10
    1.411 6 7
    1.378 7 8
    1.415 8 9
    1.431 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
    1.387 5 7
    1.387 6 8
    1.498 7 8
    1.403 7 9
    1.403 8 10
C10H22 Decane 1.523 1 2
    1.523 1 3
    1.523 2 4
    1.523 3 5
    1.523 4 6
    1.523 5 7
    1.523 6 8
    1.524 7 9
    1.524 8 10
C12H8 biphenylene 1.505 1 2
    1.419 1 3
    1.376 1 5
    1.419 2 4
    1.376 2 9
    1.505 3 4
    1.376 3 8
    1.376 4 12
    1.413 5 6
    1.394 6 7
    1.413 7 8
    1.413 9 10
    1.394 10 11
    1.413 11 12
C14H14 Bibenzyl 1.394 1 5
    1.394 1 7
    1.394 2 3
    1.394 2 6
    1.398 3 10
    1.395 4 6
    1.394 4 11
    1.394 5 1
    1.395 5 8
    1.394 8 12
    1.398 9 12
    1.500 9 13
    1.398 10 11
    1.500 10 14