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Compare Calculated Bonds for C-C

17 01 10 14 40

HSEh1PBE/6-311G**

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 200 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 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 line line line line line line line line line line line line line 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
1.440 0.121

  Species Name Bond Length (Å)
Lowest value C4H8 methylcyclopropane 1.087
Highest value C4H6 1-Methylcyclopropene 3.318

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
C2 Carbon diatomic 1.250 1 2
C2+ carbon diatomic cation 1.403 1 2
C2H- Ethynyl anion 1.242 1 2
C2H Ethynyl radical 1.202 1 2
HCCH- acetylene anion 1.309 1 2
C2H2 Acetylene 1.198 1 2
C2H2+ acetylene cation 1.245 1 2
H2CC- vinylidene anion 1.337 1 2
C2H3- vinyl anion 1.352 1 2
C2H3 vinyl 1.304 1 2
C2H3+ vinyl cation 1.221 2 3
C2H4- Ethylene anion 1.449 1 2
C2H4 Ethylene 1.325 1 2
C2H4+ Ethylene cation 1.389 1 2
C2H5- Ethyl anion 1.528 1 2
C2H5 Ethyl radical 1.482 1 2
C2H6 Ethane 1.522 1 2
C2H6+ ethane cation 1.432 1 2
C3 carbon trimer 1.292 1 2
    1.292 1 3
SiC2 Silicon dicarbide 1.265 2 3
CCO Dicarbon monoxide 1.359 1 2
HCCN cyanomethylene 1.304 1 2
HCCO ketenyl radical 1.285 1 2
HCCF Fluoroacetylene 1.193 1 2
HCCCl Chloroacetylene 1.199 1 2
HCCBr bromoacetylene 1.201 1 2
C2H2O Oxirene 1.262 2 3
CH2CO Ketene 1.307 1 2
CH2CS Thioketene 1.304 1 2
C3H3 cyclopropenyl radical 1.457 1 3
    1.457 1 4
    1.309 3 4
CH3CN- acetonitrile anion 1.560 1 2
CH3CN Acetonitrile 1.450 1 2
CH3CN+ Acetonitrile cation 1.393 1 2
CHNCH2 2H-Azirine 1.428 2 3
HCNCH2+ 2H-Azirine cation 1.688 2 3
CHNHCH 1H-Azirine 1.272 2 3
H2CCNH Ethenimine 1.307 1 2
HCCNH2 Ethynamine 1.203 1 2
CH2COH+ ketene, protonated 1.271 1 2
CH2CHF Ethene, fluoro- 1.319 1 2
CH3CCH propyne 1.451 1 2
    1.201 2 3
CH2CCH2 allene 1.301 1 2
    1.301 1 3
C3H4 cyclopropene 1.501 1 2
    1.501 1 3
    1.290 2 3
CH3CHN methylmethaniminyl radical 1.505 1 2
CH2CHNH vinylazine 1.396 1 2
CH3CHO Acetaldehyde 1.498 1 2
CH3CHO+ acetaldehyde cation 1.495 1 2
C2H4O Ethylene oxide 1.461 2 3
C2H4O+ ethylene oxide cation 1.457 2 3
C2H4S Thiirane 1.477 2 3
CH2CHSH Ethenethiol 1.328 1 2
CH3CHS Thioacetaldehyde 1.485 1 2
CH2CH2Cl 2-chloroethyl radical 1.459 1 2
CHClCH3 1-chloroethyl radical 1.476 1 2
C3H5 Allyl radical 1.381 1 3
    1.381 1 4
C3H5+ Allyl cation 1.378 1 3
    1.378 1 4
CH3CHCH 1-propenyl radical 1.308 1 2
    1.499 1 3
CH3CHNH ethanimine 1.497 1 2
CH3CH2O Ethoxy radical 1.518 1 2
CH3CHOH 1-hydroxy-ethyl radical 1.478 1 2
CH3CHOH+ acetaldehyde, protonated 1.441 1 2
CH2CH2OH 2-hydroxy ethyl radical 1.474 2 3
C2H5Br Ethyl bromide 1.509 1 2
C3H6 Cyclopropane 1.500 1 2
    1.500 1 3
    1.500 2 3
CH2CHCH3 Propene 1.493 1 2
    1.328 2 3
C2H6N+ aziridine, protonated 1.470 2 3
CH3CH2OH Ethanol 1.510 1 2
CH3CH2SH ethanethiol 1.517 1 2
CH3CHCH3 Isopropyl radical 1.485 1 2
    1.485 1 3
CH3CHCH3+ Isopropyl cation 1.431 1 3
    1.431 1 4
C3H7 n-Propyl radical 1.484 1 2
    1.525 2 3
C3H7+ cyclopropane, protonated 1.398 1 2
    1.656 1 3
    1.783 2 3
C3H8 Propane 1.523 1 2
    1.523 1 3
CH3CH2NH3+ ethylamine, protonated 1.510 2 3
C4 Carbon tetramer 1.287 1 2
    1.310 1 3
    1.310 2 4
C2N2 Cyanogen 1.374 1 2
C3O Tricarbon monoxide 1.271 1 2
C4H2 Diacetylene 1.364 1 2
    1.206 1 3
    1.206 2 4
HNCCNH Ethenediimine 1.290 1 2
C2H2O2 Ethanedial 1.520 1 2
C3H2O Propadienal 1.318 1 2
    1.287 2 3
CHFCHClz (Z)-1-Chloro-2-fluoroethene 1.323 1 2
CHFCHCl (E)-1-chloro-2-fluoroethene 1.322 1 2
C2H2ClF 1-chloro-1-fluoroethylene 1.319 1 2
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 1.325 1 2
C3H3N+ acrylonitrile cation 1.382 1 3
    1.398 3 5
HOCH2CN cyanomethanol 1.468 1 2
C2H3NO Nitrosoethylene 1.331 1 2
CH2ClCHO chloroacetaldehyde 1.513 1 2
C4H4 cyclobutadiene 1.568 1 2
    1.330 1 3
    1.330 2 4
    1.568 3 4
NH2CH2CN Aminoacetonitrile 1.470 2 3
NH2CCNH2 Diaminoacetylene 1.207 1 2
CH2CHCHO Acrolein 1.470 1 2
    1.332 2 3
CH3CHF2 Ethane, 1,1-difluoro- 1.498 1 2
C2H4F2 1,2-difluoroethane 1.499 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- 1.506 1 2
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1.511 1 2
CH2BrCH2Br Ethane, 1,2-dibromo- 1.503 1 2
CH2BrCH2Cl 1-bromo-2-chloroethane 1.506 1 2
C2H5CN ethyl cyanide 1.529 1 2
    1.456 2 3
CH3CHNOH Acetaldoxime 1.490 1 2
CH3COCH2 Acetonyl radical 1.439 1 3
    1.512 1 4
C2H5OO ethylperoxy radical 1.506 1 2
CH3C(OH)=NH Ethaninidic acid 1.496 1 2
CH3CSNH2 Ethanethioamide 1.503 1 3
CH2FCH2OH 2-fluoroethanol 1.505 1 2
CH2CHCH2F Allyl Fluoride 1.489 1 2
    1.325 2 3
CH2ClCH2OH 2-Chloroethanol 1.512 1 2
CH2CHCHCH2 1,3-Butadiene 1.464 1 2
    1.333 1 3
    1.333 2 4
CHCCH2CH3 1-Butyne 1.202 1 2
    1.456 2 3
    1.530 3 4
C4H6 1-Methylcyclopropene 1.503 2 3
    1.093 2 6
    2.254 3 6
    3.318 3 10
C4H6 Bicyclo[1.1.0]butane 1.482 1 2
    1.493 1 3
    1.493 1 4
    1.493 2 3
    1.493 2 4
H2NCHCHNH2 diaminoethylene 1.336 1 2
CH3COCH3- acetone anion 1.514 1 3
    1.514 1 4
CH3COCH3 Acetone 1.510 1 3
    1.510 1 4
C3H6O 2-Propen-1-ol 1.491 1 2
    1.326 2 3
CH3CH2CHO Propanal 1.517 1 2
    1.502 2 3
C3H6O Oxetane 1.534 2 3
    1.534 2 4
C3H5OH Cyclopropanol 1.487 1 2
    1.500 1 3
    1.509 2 3
C3H6O Acetone enol 1.490 1 2
    1.333 2 3
CH3CSCH3 Thioacetone 1.496 1 3
    1.496 1 4
CH2ClCH2OH2+ 2-chloroethanol, protonated 1.506 1 2
CH3CHCHCH2 methylallyl radical 1.380 1 2
    1.383 2 3
    1.487 3 4
HOCH2CH2NH2 monoethanolamine 1.521 2 3
CH3CHFCH3 2-Fluoropropane 1.510 1 4
    1.510 1 5
CH2FCH2CH3 1-Fluoropropane 1.510 1 2
    1.522 2 3
CH3CHClCH3 Propane, 2-chloro- 1.513 2 3
    1.513 2 4
CH3CHBrCH3 i-propyl bromide 1.513 1 4
    1.513 1 5
CH3CH2CH2Br n-propyl bromide 1.513 1 2
    1.525 2 3
CH2CHCH2CH3 1-Butene 1.528 1 2
    1.496 2 3
    1.328 3 4
C4H8 methylcyclopropane 1.505 1 2
    1.087 1 3
    1.501 1 4
C4H8 cyclobutane 1.544 1 3
    1.544 1 4
    1.544 2 3
    1.544 2 4
C3H7OH 1-Propanol 1.522 1 2
    1.515 2 3
CH3OC2H5 Ethane, methoxy- 1.510 3 4
NH2CH2CH2CH3 1-Propanamine 1.523 1 2
    1.528 2 3
CH3CH2CH2CH3 Butane 1.524 1 2
    1.522 1 3
    1.522 2 4
C3H7NH3+ n-propylamine, protonated 1.525 1 2
    1.515 2 3
C3O2 Carbon suboxide 1.272 1 2
    1.272 1 3
CHOCOOH oxo acetic acid 1.529 1 2
C3H2O2 Propiolic acid 1.445 1 2
    1.200 2 3
CHCl2CHO dichloroacetaldehyde 1.522 1 2
CH2ClCCCl 1,3-dichloropropyne 1.201 1 2
    1.441 2 3
CHCl2CCH 3,3-dichloropropyne 1.199 1 2
    1.438 2 3
C2H2N2O Furazan 1.416 4 5
C3H3N2- imidizolyl anion 1.386 4 5
C3H3N2 imidazolyl radical 1.469 4 5
C3H3NO Isoxazole 1.418 1 2
    1.354 1 3
C3H3NO Oxazole 1.349 4 5
C3H3NS Thiazole 1.361 3 5
CHF2CH2F Ethane, 1,1,2-trifluoro 1.507 1 2
CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1.498 1 2
CH3CBr3 1,1,1-tribromoethane 1.509 1 2
C5H4 pentatetraene 1.274 1 2
    1.274 1 3
    1.308 2 4
    1.308 3 5
C3H4N2 1H-Imidazole 1.368 3 5
C3H4N2 4H-Imidazole 1.492 4 5
C3H4N2 2H-Imidazole 1.450 4 5
C4H4N- pyrrolide anion 1.398 2 4
    1.398 3 5
    1.414 4 5
C4H4N pyrrolide radical 1.455 2 4
    1.455 3 5
    1.357 4 5
C3H4O2 Methyl glyoxal 1.531 1 2
    1.495 2 3
C4H4O Furan 1.355 2 4
    1.355 3 5
    1.429 4 5
CH3COCCH 3-butyn-2-one 1.503 1 2
    1.457 2 4
    1.203 4 5
C2H4O3 1,2,3-trioxolane 1.549 4 5
HOCHCCHOH allenediol 1.308 1 2
    1.308 1 3
C4H4Se selenophene 1.359 2 4
    1.359 3 5
    1.426 4 5
C5H5 cyclopentadienyl radical 1.394 1 2
    1.394 1 5
    1.463 2 3
    1.354 3 4
    1.463 4 5
C4H5N Pyrrole 1.373 3 5
    1.373 4 6
    1.419 5 6
CH3OCH2CN Methoxyacetonitrile 1.471 3 4
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 1.332 1 2
    1.455 2 3
    1.332 3 4
C5H6 Propellane 1.511 1 2
    1.511 1 5
    1.511 2 3
    1.562 2 5
    2.240 3 4
    1.511 3 5
    1.511 4 5
C4H6N+ pyrrole, protonated 1.332 2 4
    1.332 3 5
    1.461 4 5
C4H6N+ pyrrole, beta-protonated 1.471 2 4
    1.337 3 5
    1.489 4 5
C4H6N+ pyrrole, alpha-protonated 1.479 2 4
    1.430 3 5
    1.352 4 5
CH3CH2COOH Propanoic Acid 1.503 1 2
    1.517 2 3
CH2CHOCHCH2 Vinyl ether 1.329 2 4
    1.324 3 5
HCOOC2H5 Ethyl formate 1.507 1 2
CH2CHSCHCH2 Divinyl sulfide 1.329 2 4
    1.330 3 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
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.462 2 3
    1.531 3 4
    1.531 3 5
CH3CH2CH2CN Butanenitrile 1.455 2 3
    1.533 3 4
    1.521 4 5
CH2ClCHCHCH3 2-Butene, 1-chloro- 1.482 1 2
    1.331 2 3
    1.490 3 4
C5H8 Bicyclo[1.1.1]pentane 1.547 1 2
    1.547 1 3
    1.547 1 4
    1.547 2 5
    1.547 3 5
    1.547 4 5
C5H8 1-pentyne 1.202 1 2
    1.454 2 3
    1.533 3 4
    1.521 4 5
C5H8 Ethenylcyclopropane 1.470 1 2
    1.511 1 4
    1.511 1 5
    1.330 2 3
    1.493 4 5
C5H8 1,3-Pentadiene, (Z)- 1.336 1 2
    1.450 2 3
    1.340 3 4
    1.492 4 5
CH2CHCH2CH2CH3 1-pentene 1.328 1 2
    1.496 2 3
    1.533 3 4
    1.522 4 5
C4H10O 1-Butanol 1.512 1 2
    1.523 2 3
    1.522 3 4
C4H10O Methyl propyl ether 1.513 3 4
    1.522 4 5
C(CH3)3SH 2-Propanethiol, 2-methyl- 1.527 1 3
    1.525 1 4
    1.525 1 5
C4H9SH 1-Butanethiol 1.520 2 3
    1.525 3 4
    1.523 4 5
NH(C2H5)2 diethylamine 1.517 2 4
    1.517 3 5
C4F2 difluorobutadiyne 1.364 1 2
    1.199 1 3
    1.199 2 4
CF2CCl2 difluorodichloroethylene 1.328 1 2
ClCOClCO Oxalyl chloride 1.551 1 2
C2ClF3 Ethene, chlorotrifluoro- 1.324 1 2
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1.330 1 2
CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1.329 1 2
C2Br4 tetrabromoethene 1.341 1 2
CF3CHO trifluoroacetaldehyde 1.534 1 2
CCl3CHO trichloroacetaldehyde 1.545 1 2
C6H2 hexatriyne 1.217 1 2
    1.354 1 3
    1.354 2 4
    1.209 3 5
    1.209 4 6
C4H2N2 Fumaronitrile 1.341 1 2
    1.418 1 3
    1.418 2 4
C2H2O4 Oxalic Acid 1.537 1 2
C3H2O3 vinylene carbonate 1.326 5 6
CF3COOH trifluoroacetic acid 1.539 1 2
CHF2CHF2 1,1,2,2-tetrafluoroethane 1.518 1 2
CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1.511 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- 1.522 1 2
C4H3ClO Furan, 2-chloro 1.355 1 2
    1.429 2 3
    1.354 3 4
C2H4CO3 Ethylene carbonate 1.530 5 6
C2H4N2S2 Ethanedithioamide 1.529 1 2
C6H5- phenyl anion 1.418 1 2
    1.418 1 3
    1.398 2 4
    1.398 3 5
    1.394 4 6
    1.394 5 6
C2H5NO3 Nitric acid, ethyl ester 1.508 5 6
C6H6 Benzene 1.390 1 2
    1.390 1 6
    1.390 2 3
    1.390 3 4
    1.390 4 5
    1.390 5 6
C6H6 Prismane 1.514 1 2
    1.514 1 3
    1.550 1 4
    1.514 2 3
    1.550 2 6
    1.550 3 5
    1.514 4 5
    1.514 4 6
    1.514 5 6
C6H6 Benzvalene 1.443 1 2
    1.520 1 3
    1.520 1 4
    1.520 2 3
    1.520 2 4
    1.504 3 5
    1.504 4 6
    1.334 5 6
C6H6 Hexa-1,5-diene-3-yne 1.212 1 2
    1.414 1 3
    1.414 2 4
    1.337 3 5
    1.337 4 6
C6H6 Trimethylenecycopropane 1.438 1 2
    1.438 1 3
    1.330 1 4
    1.438 2 3
    1.330 2 5
    1.330 3 6
C6H6 Dewar Benzene 1.564 1 2
    1.091 1 3
    1.521 1 5
    1.521 1 6
    1.091 2 4
C6H6 1,2,4,5-Hexatetraene 1.460 1 2
    1.311 1 3
    1.311 2 4
    1.300 3 5
    1.300 4 6
C5H6N+ Pyridinium 1.378 2 4
    1.378 3 5
    1.392 4 6
    1.392 5 6
C4H6O2 γ–Butyrolactone 1.517 1 2
    1.521 2 3
    1.527 3 4
C4H6O2 Crotonic Acid 1.469 1 2
    1.334 2 3
    1.487 3 4
C5H6O 2-methylfuran 1.359 2 4
    1.480 2 6
    1.354 3 5
    1.430 4 5
C5H6O Pentadienal 1.461 1 3
    1.344 3 4
    1.444 4 5
    1.337 5 6
C5H6O 3-Methylfuran 1.358 2 4
    1.355 3 5
    1.435 4 5
    1.491 4 6
C6H7+ benzene, protonated 1.461 1 2
    1.461 1 3
    1.366 2 4
    1.366 3 5
    1.406 4 6
    1.406 5 6
C3H7ONO Propyl nitrite 1.524 1 2
    1.513 2 3
C4H7NO Ethoxyacetonitrile 1.508 1 2
    1.459 4 5
C5H8O Cyclopentanone 1.524 2 3
    1.524 2 4
    1.527 3 5
    1.527 4 6
    1.537 5 6
C4H8O2 Ethyl acetate 1.501 1 2
    1.507 5 6
C5H8O Methyl cyclopropyl ketone 1.506 2 3
    1.488 2 4
    1.514 4 5
    1.514 4 6
    1.482 5 6
C4H8O2 Butanoic acid 1.502 1 2
    1.531 2 3
    1.522 3 4
C6H10 1,5-Hexadiene 1.536 1 2
    1.495 1 3
    1.495 2 4
    1.328 3 5
    1.328 4 6
C6H10 3-Hexyne 1.205 1 2
    1.457 1 3
    1.457 2 4
    1.530 3 5
    1.530 4 6
C6H10 Bicyclo[3.1.0]hexane 1.539 1 3
    1.539 1 4
    1.502 2 5
    1.502 2 6
    1.516 3 5
    1.516 4 6
    1.505 5 6
C5H10O 2-methylbutyraldehyde 1.509 1 2
    1.536 2 3
    1.519 2 5
    1.522 3 4
C5H10O 3-Pentanone 1.515 2 3
    1.515 2 4
    1.517 3 5
    1.517 4 6
C6H12 2,3-dimethylbut-1-ene 1.332 1 2
    1.514 2 3
    1.502 2 4
    1.531 3 5
    1.531 3 6
C6H12 hex-1-ene 1.328 1 2
    1.495 2 3
    1.530 3 4
    1.524 4 5
    1.523 5 6
C6H12 (1r,3r)-1,3-dimethylcyclobutane 1.546 1 3
    1.549 1 4
    1.546 2 3
    1.549 2 4
    1.515 3 5
    1.519 4 6
C6H12 (E)-2-Hexene 1.493 1 2
    1.330 2 3
    1.495 3 4
    1.530 4 5
    1.522 5 6
C6H12 (Z)-hex-3-ene 1.333 1 2
    1.497 1 3
    1.497 2 4
    1.529 3 5
    1.529 4 6
C6H12 (Z)-hex-2-ene 1.494 1 2
    1.333 2 3
    1.496 3 4
    1.531 4 5
    1.522 5 6
C6H12 (E)-hex-3-ene 1.330 1 2
    1.496 1 3
    1.496 2 4
    1.528 3 5
    1.528 4 6
CF3COF trifluoroacetyl fluoride 1.535 1 2
F2CCCF2 tetrafluoroallene 1.293 1 2
    1.293 1 3
CF3COO- trifluoro acetate anion 1.573 1 2
CH(CN)3 tricyanomethane 1.468 1 3
    1.468 1 4
    1.468 1 5
HN=C=C(CN)2 Dicyanoketenimine 1.337 1 2
    1.421 1 4
    1.421 1 5
CF3CHF2 pentafluoroethane 1.529 1 2
C5H4O2 furfural 1.363 2 3
    1.417 3 5
    1.367 4 5
    1.452 4 6
C6H6O 2,5-Cyclohexadienone 1.474 1 3
    1.474 1 4
    1.488 2 5
    1.488 2 6
    1.336 3 5
    1.336 4 6
C7H7+ cycloheptatrienyl cation 1.392 1 2
    1.392 1 7
    1.392 2 3
    1.392 3 4
    1.392 4 5
    1.392 5 6
    1.392 6 7
HO2CCHNH2CH2OH Serine 1.522 1 4
    1.524 4 5
C5H8O2 Acetylacetone 1.527 1 2
    1.527 1 3
    1.502 2 4
    1.502 3 5
C7H10 Norbornene 1.537 1 2
    1.537 1 3
    1.514 2 4
    1.557 2 6
    1.514 3 5
    1.557 3 7
    1.336 4 5
    1.551 6 7
C6H12O Oxepane 1.530 2 3
    1.530 3 4
    1.530 4 5
    1.526 5 6
    1.521 6 7
C7H14 cycloheptane 1.532 1 2
    1.532 1 3
    1.531 2 4
    1.531 3 5
    1.530 4 6
    1.530 5 7
    1.526 6 7
C3H7OC3H7 di-n-propyl ether 1.515 2 4
    1.515 3 5
    1.522 4 6
    1.522 5 7
C6H15N triethylamine 1.520 2 5
    1.520 3 6
    1.520 4 7
C4F4 tetrafluorcyclobutadiene 1.551 1 2
    1.325 1 4
    1.325 2 3
    1.551 3 4
C2Cl6 hexachloroethane 1.582 1 2
CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1.552 1 2
CF3CF2Cl pentafluorochloroethane 1.547 1 2
C6H4F2 1,4-difluorobenzene 1.384 1 3
    1.384 1 4
    1.384 2 5
    1.384 2 6
    1.389 3 6
    1.389 4 5
C6H4Cl2 1,2-dichlorobenzene 1.395 1 2
    1.390 1 3
    1.390 2 4
    1.386 3 5
    1.386 4 6
    1.389 5 6
C6H4Cl2 1,4-dichlorobenzene 1.388 1 3
    1.388 1 4
    1.388 2 5
    1.388 2 6
    1.388 3 6
    1.388 4 5
C6H4Cl2 1,3-dichlorobenzene 1.389 1 2
    1.389 1 3
    1.388 2 4
    1.388 3 5
    1.388 4 6
    1.388 5 6
C6H5NO nitrosobenzene 1.395 1 2
    1.391 1 6
    1.383 2 3
    1.397 3 4
    1.390 4 5
    1.388 5 6
C8H6 Pentalene 1.496 1 2
    1.347 1 7
    1.347 2 3
    1.472 3 8
    1.496 4 5
    1.347 4 8
    1.347 5 6
    1.472 6 7
    1.460 7 8
C8H6 benzocyclobutadiene 1.436 1 2
    1.352 1 7
    1.365 2 3
    1.436 3 4
    1.345 5 6
    1.511 6 7
C8H6 Calicene 1.349 1 2
    1.450 1 5
    1.450 1 6
    1.421 2 3
    1.421 2 4
    1.322 3 4
    1.361 5 7
    1.361 6 8
    1.449 7 8
C6H5CHO benzaldehyde 1.396 1 2
    1.394 1 6
    1.476 1 7
    1.385 2 3
    1.394 3 4
    1.390 4 5
    1.388 5 6
C8H8 cubane 1.561 1 2
    1.561 1 3
    1.561 1 5
    1.561 2 4
    1.561 2 6
    1.561 3 4
    1.561 3 7
    1.561 4 8
    1.561 5 6
    1.561 5 7
    1.561 6 8
    1.561 7 8
C5H9NO2 Proline 1.537 1 2
    1.529 1 6
    1.545 2 3
    1.529 3 4
C6H12N2 Triethylenediamine 1.556 3 6
    1.556 4 8
    1.556 5 7
C8H14 Bicyclo[2.2.2]octane 1.532 1 3
    1.532 1 4
    1.532 1 5
    1.532 2 6
    1.532 2 7
    1.532 2 8
    1.548 3 6
    1.548 4 8
    1.548 5 7
(CH3)3CC(CH3)3 tetramethylbutane 1.578 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 1.477 1 2
    1.477 1 3
    1.477 1 4
    1.477 1 5
C3F6 hexafluoropropene 1.327 1 2
    1.493 2 3
C6H3F3 Benzene trifluoride 123 1.389 1 2
    1.389 1 3
    1.384 2 4
    1.384 3 5
    1.390 4 6
    1.390 5 6
C5H4N4 purine 1.399 4 5
    1.391 5 6
C9H8 Indene 1.393 1 2
    1.395 1 4
    1.391 2 3
    1.391 3 6
    1.383 4 5
    1.406 5 6
    1.502 5 9
    1.460 6 7
    1.342 7 8
    1.501 8 9
C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1.512 1 2
    1.512 1 3
    1.512 1 4
    1.512 1 5
    1.341 2 6
    1.341 3 7
    1.341 4 8
    1.341 5 9
    1.466 6 7
    1.466 8 9
CH3COC6H5 acetophenone 1.509 1 2
    1.495 2 3
    1.396 3 5
    1.397 3 6
    1.389 5 7
    1.385 6 8
    1.390 7 9
    1.392 8 9
C9H12 n-propyl benzene 1.390 1 2
    1.395 1 6
    1.391 2 3
    1.391 3 4
    1.390 4 5
    1.395 5 6
    1.505 6 7
    1.531 7 8
    1.524 8 9
C9H20 Nonane 1.524 1 2
    1.524 1 3
    1.524 2 4
    1.524 3 5
    1.524 4 6
    1.524 5 7
    1.522 6 8
    1.522 7 9
C6N4 Tetracyanoethylene 1.357 1 2
    1.425 1 3
    1.425 1 4
    1.425 2 5
    1.425 2 6
C4F6 perfluorobutadiene 1.329 1 2
    1.444 2 3
    1.329 3 4
C10H8 naphthalene 1.370 1 2
    1.415 1 9
    1.411 2 3
    1.370 3 4
    1.415 4 10
    1.370 5 6
    1.415 5 10
    1.411 6 7
    1.370 7 8
    1.415 8 9
    1.426 9 10
C10H8 Azulene 1.392 1 3
    1.392 1 4
    1.399 2 9
    1.399 2 10
    1.392 3 5
    1.392 4 6
    1.387 5 7
    1.387 6 8
    1.490 7 8
    1.400 7 9
    1.400 8 10
C10H22 Decane 1.524 1 2
    1.524 1 3
    1.524 2 4
    1.523 3 5
    1.523 4 6
    1.524 5 7
    1.524 6 8
    1.522 7 9
    1.522 8 10
C12H8 biphenylene 1.501 1 2
    1.417 1 3
    1.368 1 5
    1.417 2 4
    1.368 2 9
    1.501 3 4
    1.368 3 8
    1.368 4 12
    1.414 5 6
    1.384 6 7
    1.414 7 8
    1.414 9 10
    1.384 10 11
    1.414 11 12
C12H10 Heptalene 1.435 1 2
    1.360 1 7
    1.353 2 3
    1.439 3 4
    1.347 4 5
    1.471 5 6
    1.470 6 7
    1.360 6 12
    1.471 7 8
    1.347 8 9
    1.439 9 10
    1.353 10 11
    1.435 11 12
C6H12O6 Inositol 1.534 1 4
    1.534 1 5
    1.534 2 5
    1.534 2 6
    1.534 3 4
    1.534 3 6
C12H10N2 azobenzene 1.394 3 5
    1.399 3 7
    1.394 4 6
    1.399 4 8
    1.388 5 9
    1.388 6 10
    1.383 7 11
    1.383 8 12
    1.389 9 13
    1.389 10 14
    1.395 11 13
    1.395 12 14
C16H10 Pyrene 1.420 1 2
    1.421 1 3
    1.421 1 4
    1.421 2 5
    1.421 2 6
    1.398 3 7
    1.432 3 11
    1.398 4 8
    1.432 4 12
    1.398 5 9
    1.432 5 13
    1.398 6 10
    1.432 6 14
    1.388 7 15
    1.388 8 15
    1.388 9 16
    1.388 10 16
    1.356 11 14
    1.356 12 13
C19H16 Triphenylmethane 1.521 1 3
    1.521 1 4
    1.521 1 5
    1.393 3 6
    1.397 3 9
    1.393 4 7
    1.397 4 10
    1.393 5 8
    1.397 5 11
    1.392 6 12
    1.392 7 13
    1.392 8 14
    1.387 9 15
    1.387 10 16
    1.387 11 17
    1.388 12 18
    1.388 13 19
    1.388 14 20
    1.391 15 18
    1.391 16 19
    1.391 17 20
C60 Buckminsterfullerene 1.445 1 2
    1.445 1 5
    1.389 1 58
    1.445 2 3
    1.389 2 15
    1.445 3 4
    1.389 3 12
    1.445 4 5
    1.389 4 9
    1.389 5 6
    1.445 6 7
    1.445 6 60
    1.389 7 8
    1.445 7 29
    1.445 8 9
    1.445 8 26
    1.445 9 10
    1.389 10 11
    1.445 10 25
    1.445 11 12
    1.445 11 22
    1.445 12 13
    1.389 13 14
    1.445 13 21
    1.445 14 15
    1.445 14 18
    1.445 15 16
    1.445 16 17
    1.389 16 57
    1.445 17 18
    1.389 17 43
    1.389 18 19
    1.445 19 20
    1.445 19 41
    1.389 20 21
    1.445 20 39
    1.445 21 22
    1.389 22 23
    1.445 23 24
    1.445 23 38
    1.389 24 25
    1.445 24 36
    1.445 25 26
    1.389 26 27
    1.445 27 28
    1.445 27 35
    1.389 28 29
    1.445 28 33
    1.445 29 30
    1.389 30 31
    1.445 30 60
    1.445 31 32
    1.445 31 54
    1.389 32 33
    1.445 32 52
    1.445 33 34
    1.445 34 35
    1.389 34 50
    1.389 35 36
    1.445 36 37
    1.445 37 38
    1.389 37 49
    1.389 38 39
    1.445 39 40
    1.445 40 41
    1.389 40 48
    1.389 41 42
    1.445 42 43
    1.445 42 46
    1.445 43 44
    1.445 44 45
    1.389 44 56
    1.445 45 46
    1.389 45 53
    1.389 46 47
    1.445 47 48
    1.445 47 51
    1.445 48 49
    1.445 49 50
    1.445 50 51
    1.389 51 52
    1.445 52 53
    1.445 53 54
    1.389 54 55
    1.445 55 56
    1.445 55 59
    1.445 56 57
    1.445 57 58
    1.445 58 59
    1.389 59 60