return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Calculated geometry > One type of bond

Compare Calculated Bonds for C-C

17 01 10 14 40

mPW1PW91/3-21G*

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.

histogram chart 800 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 line line line line line line line line line line line
histogram chart 700 line line line line line 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 line line line
histogram chart 600 line line line line line 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 line line line
histogram chart 500 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 400 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 300 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 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 histogram chart 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
1.450 0.118

  Species Name Bond Length (Å)
Lowest value C4H8 methylcyclopropane 1.085
Highest value C4H6 1-Methylcyclopropene 3.326

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
C2 Carbon diatomic 1.258 1 2
C2+ carbon diatomic cation 1.436 1 2
C2H- Ethynyl anion 1.253 1 2
C2H Ethynyl radical 1.209 1 2
C2H+ Ethynyl cation 1.260 1 2
HCCH- acetylene anion 1.317 1 2
C2H2 Acetylene 1.203 1 2
C2H2+ acetylene cation 1.253 1 2
H2CC- vinylidene anion 1.353 1 2
CCH2 vinylidene 1.305 1 2
C2H3- vinyl anion 1.361 1 2
C2H3 vinyl 1.308 1 2
C2H3+ vinyl cation 1.258 2 3
C2H4- Ethylene anion 1.458 1 2
C2H4 Ethylene 1.328 1 2
C2H4+ Ethylene cation 1.392 1 2
C2H5- Ethyl anion 1.538 1 2
C2H5 Ethyl radical 1.493 1 2
C2H5+ Ethyl cation 1.385 2 3
C2H6 Ethane 1.537 1 2
C2H6+ ethane cation 1.440 1 2
C3 carbon trimer 1.297 1 2
    1.297 1 3
SiC2 Silicon dicarbide 1.278 2 3
CCO Dicarbon monoxide 1.367 1 2
HCCN cyanomethylene 1.283 1 2
HCCO ketenyl radical 1.253 1 2
HCCF Fluoroacetylene 1.196 1 2
HCCF+ fluoroacetylene cation 1.242 1 2
HCCCl Chloroacetylene 1.203 1 2
HCCBr bromoacetylene 1.205 1 2
C2H2O Oxirene 1.271 2 3
CH2CO Ketene 1.305 1 2
HCCOH ethynol 1.203 1 2
CH2CS Thioketene 1.304 1 2
C3H3- Propargyl anion 1.351 1 2
    1.279 2 3
C3H3 Propargyl radical 1.367 1 2
    1.225 2 3
C3H3+ Propargyl cation 1.342 1 2
    1.229 2 3
C3H3 cyclopropenyl radical 1.483 1 3
    1.483 1 4
    1.318 3 4
C3H3+ cyclopropenyl cation 1.374 1 2
    1.374 1 3
    1.374 2 3
CH3CN- acetonitrile anion 1.628 1 2
CH3CN Acetonitrile 1.451 1 2
CH3CN+ Acetonitrile cation 1.389 1 2
CHNCH2 2H-Azirine 1.474 2 3
CHNHCH 1H-Azirine 1.282 2 3
H2CCNH Ethenimine 1.309 1 2
HCCNH2 Ethynamine 1.209 1 2
CH3CO Acetyl radical 1.511 1 2
CH3CO+ acetyl cation 1.416 1 2
CH2CHO Vinyloxy radical 1.408 1 3
CH2COH+ ketene, protonated 1.274 1 2
CH2CHF Ethene, fluoro- 1.320 1 2
C2H3Br vinyl bromide 1.324 1 2
C2H3I Vinyl iodide 1.325 1 2
CH3CCH propyne 1.458 1 2
    1.205 2 3
CH2CCH2 allene 1.303 1 2
    1.303 1 3
C3H4 cyclopropene 1.526 1 2
    1.526 1 3
    1.299 2 3
CH3CHN methylmethaniminyl radical 1.516 1 2
CH2CHNH vinylazine 1.392 1 2
CH3CHO Acetaldehyde 1.507 1 2
CH3CHO+ acetaldehyde cation 1.496 1 2
C2H4O Ethylene oxide 1.484 2 3
C2H4O+ ethylene oxide cation 1.472 2 3
CH2CHOH ethenol 1.330 1 2
C2H4S Thiirane 1.496 2 3
CH2CHSH Ethenethiol 1.331 1 2
CH3CHS Thioacetaldehyde 1.498 1 2
CH2CH2Cl 2-chloroethyl radical 1.463 1 2
CHClCH3 1-chloroethyl radical 1.486 1 2
C3H5 Allyl radical 1.384 1 3
    1.384 1 4
C3H5+ Allyl cation 1.381 1 3
    1.381 1 4
CH3CHCH 1-propenyl radical 1.312 1 2
    1.511 1 3
CH2CHNH2 aminoethene 1.340 1 2
CH3CHNH ethanimine 1.508 1 2
CH3CH2O Ethoxy radical 1.528 1 2
CH3CHOH 1-hydroxy-ethyl radical 1.488 1 2
CH3CHOH+ acetaldehyde, protonated 1.447 1 2
CH2CH2OH 2-hydroxy ethyl radical 1.485 2 3
C2H5F fluoroethane 1.519 1 2
C2H5Br Ethyl bromide 1.523 1 2
C3H6 Cyclopropane 1.518 1 2
    1.518 1 3
    1.518 2 3
CH2CHCH3 Propene 1.504 1 2
    1.330 2 3
C2H6N+ aziridine, protonated 1.489 2 3
CH3CH2OH Ethanol 1.522 1 2
CH3CH2SH ethanethiol 1.532 1 2
CH3CHCH3 Isopropyl radical 1.495 1 2
    1.495 1 3
CH3CHCH3+ Isopropyl cation 1.439 1 3
    1.439 1 4
C3H7 n-Propyl radical 1.495 1 2
    1.542 2 3
C3H7+ cyclopropane, protonated 1.395 1 2
    1.789 1 3
    1.885 2 3
CH3CH2NH2 Ethylamine 1.540 2 3
C3H8 Propane 1.537 1 2
    1.537 1 3
CH3CH2NH3+ ethylamine, protonated 1.521 2 3
C4 Carbon tetramer 1.283 1 2
    1.323 1 3
    1.323 2 4
C2N2 Cyanogen 1.362 1 2
C3O Tricarbon monoxide 1.279 1 2
C2F2 difluoroacetylene 1.187 1 2
C2Cl2 dichloroacetylene 1.202 1 2
HCCCN Cyanoacetylene 1.361 2 3
    1.207 3 4
C4H2 Diacetylene 1.362 1 2
    1.210 1 3
    1.210 2 4
HNCCNH Ethenediimine 1.275 1 2
C2H2O2 Ethanedial 1.513 1 2
C3H2O Propadienal 1.313 1 2
    1.269 2 3
C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1.321 1 2
C2H2F2 Ethene, 1,2-difluoro-, (E)- 1.319 1 2
CHFCHClz (Z)-1-Chloro-2-fluoroethene 1.322 1 2
CHFCHCl (E)-1-chloro-2-fluoroethene 1.323 1 2
C2H2ClF 1-chloro-1-fluoroethylene 1.319 1 2
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 1.327 1 2
C3H3N+ acrylonitrile cation 1.377 1 3
    1.405 3 5
CH3COO- acetate anion 1.591 1 2
HOCH2CN cyanomethanol 1.464 1 2
C2H3NO Nitrosoethylene 1.331 1 2
CH2ClCHO chloroacetaldehyde 1.515 1 2
C2H3CCH 1-Buten-3-yne 1.421 1 2
    1.337 1 3
    1.208 2 4
H2CCCCH2 Butatriene 1.266 1 2
    1.313 1 3
    1.313 2 4
NH2CH2CN Aminoacetonitrile 1.473 2 3
NH2CCNH2 Diaminoacetylene 1.212 1 2
CH2CHCHO Acrolein 1.472 1 2
    1.333 2 3
CHOCH2OH hydroxy acetaldehyde 1.510 1 2
C3H4O Cyclopropanone 1.478 1 3
    1.478 1 4
    1.577 3 4
C3H4O allenol 1.306 1 2
    1.304 2 3
CH3CHF2 Ethane, 1,1-difluoro- 1.503 1 2
C2H4F2 1,2-difluoroethane 1.509 1 2
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1.521 1 2
CH2BrCH2Br Ethane, 1,2-dibromo- 1.516 1 2
CH2BrCH2Cl 1-bromo-2-chloroethane 1.519 1 2
C2H5CN ethyl cyanide 1.544 1 2
    1.455 2 3
CH3CHNOH Acetaldoxime 1.496 1 2
CH3COCH2 Acetonyl radical 1.424 1 3
    1.520 1 4
C2H5OO ethylperoxy radical 1.518 1 2
CH3C(OH)=NH Ethaninidic acid 1.503 1 2
CH3CSNH2 Ethanethioamide 1.516 1 3
CH2FCH2OH 2-fluoroethanol 1.516 1 2
CH2CHCH2F Allyl Fluoride 1.498 1 2
    1.326 2 3
C3H5Cl 1-Propene, 3-chloro- 1.329 1 2
    1.493 2 3
CH2ClCH2OH 2-Chloroethanol 1.522 1 2
C3H5Cl 1-chloro-1-propene(Z) 1.327 1 2
    1.498 2 3
C3H5Cl 1-chloro-1-propene(E) 1.326 1 2
    1.503 2 3
CHCCH2CH3 1-Butyne 1.206 1 2
    1.462 2 3
    1.544 3 4
C4H6 1-Methylcyclopropene 1.528 2 3
    1.088 2 6
    2.268 3 6
    3.326 3 10
C4H6 Bicyclo[1.1.0]butane 1.501 1 2
    1.517 1 3
    1.517 1 4
    1.517 2 3
    1.517 2 4
H2NCHCHNH2 diaminoethylene 1.340 1 2
CH3COCH3- acetone anion 1.526 1 3
    1.526 1 4
CH3COCH3 Acetone 1.517 1 3
    1.517 1 4
C3H6O 2-Propen-1-ol 1.500 1 2
    1.328 2 3
CH3CH2CHO Propanal 1.528 1 2
    1.509 2 3
C3H6O Oxetane 1.553 2 3
    1.553 2 4
C3H5OH Cyclopropanol 1.501 1 2
    1.517 1 3
    1.526 2 3
C3H6O Acetone enol 1.499 1 2
    1.333 2 3
CH3CSCH3 Thioacetone 1.509 1 3
    1.509 1 4
CH2ClCH2OH2+ 2-chloroethanol, protonated 1.517 1 2
CH3CHCHCH2 methylallyl radical 1.384 1 2
    1.386 2 3
    1.498 3 4
HOCH2CH2NH2 monoethanolamine 1.541 2 3
CH3CHFCH3 2-Fluoropropane 1.521 1 4
    1.521 1 5
CH2FCH2CH3 1-Fluoropropane 1.522 1 2
    1.534 2 3
CH3CHClCH3 Propane, 2-chloro- 1.525 2 3
    1.525 2 4
CH2ClCH2CH3 Propane, 1-chloro- 1.526 1 2
    1.533 2 3
CH3CHBrCH3 i-propyl bromide 1.525 1 4
    1.525 1 5
CH3CH2CH2Br n-propyl bromide 1.525 1 2
    1.538 2 3
CH2CHCH2CH3 1-Butene 1.543 1 2
    1.506 2 3
    1.330 3 4
C4H8 methylcyclopropane 1.511 1 2
    1.085 1 3
    1.518 1 4
C4H8 cyclobutane 1.568 1 3
    1.568 1 4
    1.568 2 3
    1.568 2 4
C2H8N2 Ethylenediamine 1.546 1 2
C3H7OH 1-Propanol 1.534 1 2
    1.525 2 3
CH3OC2H5 Ethane, methoxy- 1.522 3 4
NH2CH2CH2CH3 1-Propanamine 1.536 1 2
    1.541 2 3
CH3CH(CH3)CH3 Isobutane 1.537 1 3
    1.537 1 4
    1.537 1 5
CH3CH2CH2CH3 Butane 1.537 1 2
    1.536 1 3
    1.536 2 4
C3H7NH3+ n-propylamine, protonated 1.541 1 2
    1.525 2 3
C3O2 Carbon suboxide 1.267 1 2
    1.267 1 3
C2HF3 Trifluoroethylene 1.318 1 2
C3H2N2 Malononitrile 1.459 1 2
    1.459 1 3
CHOCOOH oxo acetic acid 1.522 1 2
C3H2O2 Propiolic acid 1.436 1 2
    1.204 2 3
CHCl2CHO dichloroacetaldehyde 1.527 1 2
CH2ClCCCl 1,3-dichloropropyne 1.204 1 2
    1.445 2 3
CHCl2CCH 3,3-dichloropropyne 1.203 1 2
    1.441 2 3
C2H2N2O Furazan 1.428 4 5
C3H3N2- imidizolyl anion 1.396 4 5
C3H3N2 imidazolyl radical 1.491 4 5
C3H3NO Isoxazole 1.428 1 2
    1.358 1 3
C3H3NO Oxazole 1.358 4 5
C3H3NS Thiazole 1.365 3 5
CHF2CH2F Ethane, 1,1,2-trifluoro 1.507 1 2
CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1.499 1 2
CH2ClCHCl2 1,1,2-trichloroethane 1.523 1 2
CH3CBr3 1,1,1-tribromoethane 1.519 1 2
C5H4 pentatetraene 1.273 1 2
    1.273 1 3
    1.309 2 4
    1.309 3 5
C3H4N2 1H-Imidazole 1.374 3 5
C3H4N2 4H-Imidazole 1.511 4 5
C3H4N2 2H-Imidazole 1.473 4 5
C4H4N- pyrrolide anion 1.406 2 4
    1.406 3 5
    1.422 4 5
C4H4N pyrrolide radical 1.472 2 4
    1.472 3 5
    1.362 4 5
C3H4O2 Methyl glyoxal 1.521 1 2
    1.498 2 3
HOCH2COOH Hydroxyacetic acid 1.508 1 2
C4H4O Furan 1.359 2 4
    1.359 3 5
    1.442 4 5
C3H4O2 propanedial 1.518 1 2
    1.507 1 3
CH3COCCH 3-butyn-2-one 1.510 1 2
    1.452 2 4
    1.207 4 5
C2H4O3 1,2,3-trioxolane 1.569 4 5
C3H4O2 propenalol 1.420 1 2
    1.373 1 3
HOCHCCHOH allenediol 1.306 1 2
    1.306 1 3
C4H4Se selenophene 1.364 2 4
    1.364 3 5
    1.434 4 5
C5H5 cyclopentadienyl radical 1.402 1 2
    1.402 1 5
    1.479 2 3
    1.359 3 4
    1.479 4 5
C5H5- cylopentadienyl anion 1.417 1 2
    1.417 1 4
    1.417 2 3
    1.417 3 5
    1.417 4 5
C4H5N Pyrrole 1.378 3 5
    1.378 4 6
    1.429 5 6
H2NCH2COOH Glycine 1.516 1 4
CH3OCH2CN Methoxyacetonitrile 1.465 3 4
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 1.334 1 2
    1.460 2 3
    1.333 3 4
C5H6 1,3-Cyclopentadiene 1.514 7 9
    1.348 7 10
    1.514 8 9
    1.348 8 11
    1.476 10 11
C5H6 Propellane 1.547 1 2
    1.547 1 5
    1.547 2 3
    1.655 2 5
    2.264 3 4
    1.547 3 5
    1.547 4 5
C4H6N+ pyrrole, protonated 1.335 2 4
    1.335 3 5
    1.476 4 5
C4H6N+ pyrrole, beta-protonated 1.486 2 4
    1.341 3 5
    1.505 4 5
C4H6N+ pyrrole, alpha-protonated 1.495 2 4
    1.441 3 5
    1.358 4 5
CH3CH2COOH Propanoic Acid 1.505 1 2
    1.527 2 3
CH3COOCH3 methyl acetate 1.504 1 2
CH2CHOCHCH2 Vinyl ether 1.328 2 4
    1.325 3 5
HCOOC2H5 Ethyl formate 1.517 1 2
C3H6O2 1,3-Dioxolane 1.528 2 3
C4H6O Cyclobutanone 1.550 2 3
    1.550 2 4
    1.567 3 5
    1.567 4 5
C4H6O Furan, 2,5-dihydro- 1.511 2 3
    1.329 3 4
    1.511 4 5
C4H6O cis-2-butenal 1.471 1 2
    1.337 2 3
    1.494 3 4
CH2CHSCHCH2 Divinyl sulfide 1.332 2 4
    1.332 3 5
C4H6S Thiophene, 2,5-dihydro- 1.509 2 4
    1.509 3 5
    1.329 4 5
CH2FCH2CH2F 1,3-difluoropropane 1.519 1 2
    1.519 1 3
CH3CCl2CH3 Propane, 2,2-dichloro- 1.521 1 4
    1.521 1 5
C5H7 cyclopentenyl radical 1.379 1 2
    1.379 1 3
    1.525 2 4
    1.525 3 5
    1.557 4 5
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.459 2 3
    1.543 3 4
    1.543 3 5
CH3CH2CH2CN Butanenitrile 1.454 2 3
    1.547 3 4
    1.534 4 5
CH2ClCHCHCH3 2-Butene, 1-chloro- 1.490 1 2
    1.332 2 3
    1.501 3 4
C5H8 Cyclopentene 1.559 1 2
    1.559 1 3
    1.518 2 4
    1.518 3 5
    1.333 4 5
C5H8 Bicyclo[1.1.1]pentane 1.575 1 2
    1.575 1 3
    1.575 1 4
    1.575 2 5
    1.575 3 5
    1.575 4 5
C5H8 1,4-Pentadiene 1.512 1 2
    1.512 1 3
    1.329 2 4
    1.329 3 5
C5H8 1-pentyne 1.206 1 2
    1.461 2 3
    1.547 3 4
    1.535 4 5
C5H8 Ethenylcyclopropane 1.472 1 2
    1.528 1 4
    1.528 1 5
    1.332 2 3
    1.513 4 5
C5H8 Cyclobutane, methylene- 1.535 1 3
    1.574 1 4
    1.535 2 3
    1.574 2 4
    1.323 3 5
C5H8 1,3-Pentadiene, (Z)- 1.338 1 2
    1.456 2 3
    1.341 3 4
    1.502 4 5
C5H8 Bicyclo[2.1.0]pentane 1.552 1 2
    1.544 1 3
    1.516 1 5
    1.544 2 4
    1.516 2 5
    1.582 3 4
CH3COCH2CH3 2-Butanone 1.516 1 2
    1.520 2 3
    1.529 3 4
C3H8O2 1,3-Propanediol 1.526 1 2
    1.537 1 3
C4H8O Cyclobutanol 1.568 1 2
    1.568 1 3
    1.565 2 4
    1.565 3 4
C4H9N Pyrrolidine 1.549 3 5
    1.549 4 6
    1.564 5 6
CH2CHCH2CH2CH3 1-pentene 1.330 1 2
    1.505 2 3
    1.546 3 4
    1.534 4 5
C5H10 2-Butene, 2-methyl- 1.510 1 11
    1.504 5 9
    1.337 9 11
    1.512 11 12
C4H10O 1-Butanol 1.523 1 2
    1.534 2 3
    1.536 3 4
C4H10O 1-Propanol, 2-methyl- 1.533 1 2
    1.533 1 3
    1.534 1 4
C4H10O Methyl propyl ether 1.524 3 4
    1.534 4 5
C(CH3)3SH 2-Propanethiol, 2-methyl- 1.538 1 3
    1.534 1 4
    1.534 1 5
C4H9SH 1-Butanethiol 1.536 2 3
    1.537 3 4
    1.536 4 5
C(NH2)H2CH2CH2CH3 1-Butanamine 1.541 2 3
    1.536 3 4
    1.536 4 5
NH(C2H5)2 diethylamine 1.531 2 4
    1.531 3 5
C4F2 difluorobutadiyne 1.355 1 2
    1.201 1 3
    1.201 2 4
CF2CCl2 difluorodichloroethylene 1.325 1 2
ClCOClCO Oxalyl chloride 1.538 1 2
C2ClF3 Ethene, chlorotrifluoro- 1.321 1 2
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1.329 1 2
CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1.325 1 2
C2Br4 tetrabromoethene 1.339 1 2
CF3CHO trifluoroacetaldehyde 1.520 1 2
CCl3CHO trichloroacetaldehyde 1.546 1 2
C6H2 hexatriyne 1.218 1 2
    1.353 1 3
    1.353 2 4
    1.212 3 5
    1.212 4 6
C2H2N4 sym-tetrazine 2.569 1 2
C4H2N2 Fumaronitrile 1.343 1 2
    1.414 1 3
    1.414 2 4
C2H2O4 Oxalic Acid 1.527 1 2
C3H2O3 vinylene carbonate 1.330 5 6
CF3COOH trifluoroacetic acid 1.522 1 2
CHF2CHF2 1,1,2,2-tetrafluoroethane 1.509 1 2
CF3CH2F 1,1,1,2-tetrafluoroethane 1.502 1 2
CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1.505 1 2
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1.526 1 2
CH2ClCCl3 1,1,1,2-tetrachloroethane 1.532 1 2
CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1.525 1 2
CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1.522 1 2
C2H3NO3 Oxamic acid 1.533 1 2
C4H3ClO Furan, 2-chloro 1.359 1 2
    1.441 2 3
    1.359 3 4
C6H4 Benzyne 1.249 1 2
    1.384 1 3
    1.384 2 4
    1.413 3 5
    1.413 4 6
    1.405 5 6
C4H4N2 Pyrazine 1.391 3 6
    1.391 4 5
C2H4CO3 Ethylene carbonate 1.547 5 6
C2H4N2S2 Ethanedithioamide 1.538 1 2
C6H5- phenyl anion 1.431 1 2
    1.431 1 3
    1.401 2 4
    1.401 3 5
    1.398 4 6
    1.398 5 6
C2H5NO3 Nitric acid, ethyl ester 1.521 5 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 1.544 1 2
    1.544 1 3
    1.572 1 4
    1.544 2 3
    1.572 2 6
    1.572 3 5
    1.544 4 5
    1.544 4 6
    1.544 5 6
C6H6 Benzvalene 1.474 1 2
    1.546 1 3
    1.546 1 4
    1.546 2 3
    1.546 2 4
    1.511 3 5
    1.511 4 6
    1.337 5 6
C6H6 Hexa-1,5-diene-3-yne 1.214 1 2
    1.416 1 3
    1.416 2 4
    1.340 3 5
    1.340 4 6
C6H6 Trimethylenecycopropane 1.452 1 2
    1.452 1 3
    1.325 1 4
    1.452 2 3
    1.325 2 5
    1.325 3 6
C6H6 Dewar Benzene 1.604 1 2
    1.087 1 3
    1.543 1 5
    1.543 1 6
    1.087 2 4
C6H6 1,2,4,5-Hexatetraene 1.468 1 2
    1.312 1 3
    1.312 2 4
    1.302 3 5
    1.302 4 6
C6H6 Fulvene 1.339 1 2
    1.481 1 3
    1.481 1 4
    1.353 3 5
    1.353 4 6
    1.484 5 6
C5H6N+ Pyridinium 1.381 2 4
    1.381 3 5
    1.397 4 6
    1.397 5 6
C4H6O2 γ–Butyrolactone 1.530 1 2
    1.533 2 3
    1.541 3 4
C4H6O2 Crotonic Acid 1.465 1 2
    1.334 2 3
    1.496 3 4
C4H6O2 2,3-Butanedione 1.533 1 2
    1.501 1 3
    1.501 2 4
C5H6O 2-methylfuran 1.362 2 4
    1.484 2 6
    1.358 3 5
    1.442 4 5
C5H6O Pentadienal 1.462 1 3
    1.344 3 4
    1.449 4 5
    1.339 5 6
C5H6O 3-Methylfuran 1.361 2 4
    1.358 3 5
    1.448 4 5
    1.497 4 6
C4H6OS Vinyl sulfoxide 1.325 3 5
    1.325 4 6
C6H7+ benzene, protonated 1.470 1 2
    1.470 1 3
    1.369 2 4
    1.369 3 5
    1.410 4 6
    1.410 5 6
C5H7N Cyclobutanecarbonitrile 1.440 2 3
    1.576 3 5
    1.576 3 6
    1.565 4 5
    1.565 4 6
CH3CH(NH2)COOH Alanine 1.525 2 3
    1.552 3 4
NH2CH2CH2COOH β–alanine 1.533 2 3
    1.542 3 4
CH3NHCH2COOH Sarcosine 1.548 3 4
C3H7ONO Propyl nitrite 1.531 1 2
    1.520 2 3
C4H7NO 2-Pyrrolidinone 1.537 2 3
    1.538 3 4
    1.552 4 5
C4H7NO Ethoxyacetonitrile 1.521 1 2
    1.455 4 5
C6H8 1,4-Cyclohexadiene 1.507 1 4
    1.507 1 6
    1.507 2 3
    1.507 2 5
    1.330 3 4
    1.330 5 6
C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1.327 1 2
    1.549 1 4
    1.549 1 5
    1.549 2 3
    1.549 2 6
    1.627 3 4
    1.627 5 6
C5H8O Cyclopentanone 1.535 2 3
    1.535 2 4
    1.537 3 5
    1.537 4 6
    1.550 5 6
C4H8O2 Ethyl acetate 1.505 1 2
    1.518 5 6
C4H8O2 1,3-Dioxane 1.533 4 6
    1.533 5 6
C5H8O Methyl cyclopropyl ketone 1.512 2 3
    1.482 2 4
    1.531 4 5
    1.531 4 6
    1.500 5 6
C4H8O2 Butanoic acid 1.503 1 2
    1.540 2 3
    1.534 3 4
C6H10 cyclohexene 1.333 1 2
    1.510 1 4
    1.510 2 3
    1.538 3 5
    1.538 4 6
    1.537 5 6
C6H10 1,5-Hexadiene 1.552 1 2
    1.504 1 3
    1.504 2 4
    1.330 3 5
    1.330 4 6
C6H10 3-Hexyne 1.208 1 2
    1.463 1 3
    1.463 2 4
    1.545 3 5
    1.545 4 6
C6H10 Bicyclo[3.1.0]hexane 1.552 1 3
    1.552 1 4
    1.515 2 5
    1.515 2 6
    1.522 3 5
    1.522 4 6
    1.519 5 6
C5H10O 2-methylbutyraldehyde 1.513 1 2
    1.545 2 3
    1.527 2 5
    1.535 3 4
C5H10O 3-Pentanone 1.520 2 3
    1.520 2 4
    1.530 3 5
    1.530 4 6
C5H10O Pentanal 1.508 1 2
    1.529 2 3
    1.535 3 4
    1.536 4 5
C5H10S 2H-Thiopyran, tetrahydro- 1.538 2 3
    1.538 2 4
    1.536 3 5
    1.536 4 6
C5H11N Piperidine 1.539 1 4
    1.539 1 5
    1.541 4 7
    1.541 5 6
C6H12 2,3-dimethylbut-1-ene 1.334 1 2
    1.521 2 3
    1.511 2 4
    1.541 3 5
    1.541 3 6
C6H12 hex-1-ene 1.330 1 2
    1.505 2 3
    1.544 3 4
    1.537 4 5
    1.536 5 6
C6H12 (1r,3r)-1,3-dimethylcyclobutane 1.568 1 3
    1.568 1 4
    1.568 2 3
    1.568 2 4
    1.521 3 5
    1.526 4 6
C6H12 (E)-2-Hexene 1.504 1 2
    1.332 2 3
    1.505 3 4
    1.544 4 5
    1.536 5 6
C6H12 (Z)-hex-3-ene 1.334 1 2
    1.506 1 3
    1.506 2 4
    1.544 3 5
    1.544 4 6
C6H12 (Z)-hex-2-ene 1.504 1 2
    1.334 2 3
    1.505 3 4
    1.541 4 5
    1.534 5 6
C6H12 (E)-hex-3-ene 1.332 1 2
    1.505 1 3
    1.505 2 4
    1.543 3 5
    1.543 4 6
C4H6(CH3)2 1,1-dimethylcyclobutane 1.572 1 3
    1.572 1 4
    1.528 1 5
    1.522 1 6
    1.566 2 3
    1.566 2 4
C5H12O 3-Pentanol 1.527 1 2
    1.533 1 3
    1.534 2 4
    1.535 3 5
C6H14 Butane, 2,3-dimethyl- 1.548 1 2
    1.539 1 5
    1.539 1 6
    1.539 2 7
    1.539 2 8
CF3COF trifluoroacetyl fluoride 1.520 1 2
F2CCCF2 tetrafluoroallene 1.288 1 2
    1.288 1 3
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 1.340 1 2
    1.416 1 4
    1.416 1 5
CF3CHF2 pentafluoroethane 1.512 1 2
C4H2O3 Maleic Anhydride 1.494 2 6
    1.494 3 7
    1.332 6 7
C5H4O2 4-Cyclopentene-1,3-dione 1.525 1 2
    1.525 1 3
    1.495 2 4
    1.495 3 5
    1.339 4 5
C5H4O2 furfural 1.367 2 3
    1.429 3 5
    1.368 4 5
    1.444 4 6
C6H5F Fluorobenzene 1.386 2 3
    1.386 2 4
    1.392 3 5
    1.392 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 1.392 2 3
    1.392 2 4
    1.393 3 5
    1.393 4 6
    1.394 5 7
    1.394 6 7
C6H5OH phenol 1.395 1 2
    1.396 1 6
    1.392 2 3
    1.392 3 4
    1.396 4 5
    1.388 5 6
C6H6O 2,5-Cyclohexadienone 1.475 1 3
    1.475 1 4
    1.498 2 5
    1.498 2 6
    1.337 3 5
    1.337 4 6
C6H5CH2 benzyl radical 1.424 1 2
    1.424 1 6
    1.407 1 7
    1.384 2 3
    1.400 3 4
    1.400 4 5
    1.384 5 6
C7H7+ cycloheptatrienyl cation 1.394 1 2
    1.394 1 7
    1.394 2 3
    1.394 3 4
    1.394 4 5
    1.394 5 6
    1.394 6 7
HO2CCHNH2CH2OH Serine 1.520 1 4
    1.524 4 5
C6H5CH3 toluene 1.398 1 2
    1.398 1 6
    1.512 1 7
    1.393 2 3
    1.393 3 4
    1.393 4 5
    1.393 5 6
C7H8 Norbornadiene 1.564 1 2
    1.564 1 3
    1.548 2 4
    1.548 2 6
    1.548 3 5
    1.548 3 7
    1.335 4 5
    1.335 6 7
C5H8O2 Acetylacetone 1.532 1 2
    1.532 1 3
    1.507 2 4
    1.507 3 5
C7H10 Norbornene 1.551 1 2
    1.551 1 3
    1.527 2 4
    1.569 2 6
    1.527 3 5
    1.569 3 7
    1.339 4 5
    1.565 6 7
C6H10O cyclohexanone 1.518 1 2
    1.518 1 3
    1.546 2 4
    1.546 3 5
    1.536 4 6
    1.536 5 6
C7H12 Norbornane 1.547 1 2
    1.547 1 3
    1.549 2 4
    1.549 2 5
    1.549 3 6
    1.549 3 7
    1.569 4 7
    1.569 5 6
C6H12O Oxepane 1.538 2 3
    1.541 3 4
    1.542 4 5
    1.536 5 6
    1.528 6 7
C6H13N cyclohexanamine 1.538 1 2
    1.537 1 6
    1.537 2 3
    1.533 3 4
    1.541 4 5
    1.538 5 6
C7H14 cycloheptane 1.541 1 2
    1.541 1 3
    1.543 2 4
    1.543 3 5
    1.541 4 6
    1.541 5 7
    1.536 6 7
C3H7OC3H7 di-n-propyl ether 1.526 2 4
    1.526 3 5
    1.534 4 6
    1.534 5 7
C6H15N triethylamine 1.532 2 5
    1.532 3 6
    1.532 4 7
C7H16 heptane 1.537 1 2
    1.537 1 3
    1.537 2 4
    1.537 3 5
    1.536 4 6
    1.536 5 7
C7H16 2-methylhexane 1.538 1 2
    1.541 2 3
    1.537 2 7
    1.537 3 4
    1.538 4 5
    1.536 5 6
C2F6 hexafluoroethane 1.517 1 2
C4F4 tetrafluorcyclobutadiene 1.608 1 2
    1.324 1 4
    1.324 2 3
    1.608 3 4
C2Cl6 hexachloroethane 1.582 1 2
CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1.549 1 2
CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1.536 1 2
CF3CF2Cl pentafluorochloroethane 1.527 1 2
C6H4O2 parabenzoquinone 1.479 1 3
    1.479 1 4
    1.479 2 5
    1.479 2 6
    1.337 3 6
    1.337 4 5
C6H4F2 orthodifluorobenzene 1.388 1 2
    1.383 1 6
    1.383 2 3
    1.389 3 4
    1.391 4 5
    1.389 5 6
C6H4F2 1,4-difluorobenzene 1.387 1 3
    1.387 1 4
    1.387 2 5
    1.387 2 6
    1.389 3 6
    1.389 4 5
C6H4Cl2 1,2-dichlorobenzene 1.396 1 2
    1.393 1 3
    1.393 2 4
    1.390 3 5
    1.390 4 6
    1.393 5 6
C6H4Cl2 1,4-dichlorobenzene 1.391 1 3
    1.391 1 4
    1.391 2 5
    1.391 2 6
    1.392 3 6
    1.392 4 5
C6H4Cl2 1,3-dichlorobenzene 1.393 1 2
    1.393 1 3
    1.391 2 4
    1.391 3 5
    1.390 4 6
    1.390 5 6
C6H5CN phenyl cyanide 1.423 2 3
    1.401 3 4
    1.401 3 5
    1.390 4 6
    1.390 5 7
    1.394 6 8
    1.394 7 8
C6H5NO nitrosobenzene 1.395 1 2
    1.392 1 6
    1.386 2 3
    1.400 3 4
    1.395 4 5
    1.391 5 6
C8H6 Pentalene 1.511 1 2
    1.352 1 7
    1.355 2 3
    1.483 3 8
    1.511 4 5
    1.352 4 8
    1.355 5 6
    1.483 6 7
    1.476 7 8
C6H5CCH phenylacetylene 1.426 1 2
    1.404 1 3
    1.404 1 4
    1.208 2 8
    1.390 3 5
    1.390 4 6
    1.394 5 7
    1.394 6 7
C8H6 benzocyclobutadiene 1.442 1 2
    1.352 1 7
    1.370 2 3
    1.442 3 4
    1.355 5 6
    1.536 6 7
C8H6 Calicene 1.339 1 2
    1.465 1 5
    1.465 1 6
    1.442 2 3
    1.442 2 4
    1.331 3 4
    1.363 5 7
    1.363 6 8
    1.464 7 8
C6H5CHO benzaldehyde 1.397 1 2
    1.395 1 6
    1.473 1 7
    1.388 2 3
    1.397 3 4
    1.395 4 5
    1.392 5 6
C6H5CHCH2 Styrene 1.403 1 2
    1.402 1 6
    1.472 1 7
    1.389 2 3
    1.396 3 4
    1.393 4 5
    1.392 5 6
    1.335 7 8
C8H8 cubane 1.585 1 2
    1.585 1 3
    1.585 1 5
    1.585 2 4
    1.585 2 6
    1.585 3 4
    1.585 3 7
    1.585 4 8
    1.585 5 6
    1.585 5 7
    1.585 6 8
    1.585 7 8
C8H8 cyclooctatetraene 1.336 1 2
    1.472 1 5
    1.472 2 6
    1.336 3 4
    1.472 3 7
    1.472 4 8
    1.336 5 7
    1.336 6 8
C6H5OCH3 Anisole 1.394 1 2
    1.400 1 6
    1.395 2 3
    1.390 3 4
    1.397 4 5
    1.386 5 6
C5H9NO2 Proline 1.543 1 2
    1.523 1 6
    1.559 2 3
    1.543 3 4
C6H5CH2CH3 Ethylbenzene 1.398 1 2
    1.398 1 6
    1.513 1 7
    1.393 2 3
    1.394 3 4
    1.394 4 5
    1.393 5 6
    1.543 7 8
C6H12N2 Triethylenediamine 1.564 3 6
    1.564 4 8
    1.564 5 7
C6H12O2 Hexanoic acid 1.536 1 2
    1.537 2 3
    1.534 3 4
    1.528 4 5
    1.503 5 6
C6H12O2 Methyl pivalate 1.529 1 2
    1.515 2 3
    1.540 2 4
    1.540 2 5
C8H14 Bicyclo[2.2.2]octane 1.539 1 3
    1.539 1 4
    1.539 1 5
    1.539 2 6
    1.539 2 7
    1.539 2 8
    1.558 3 6
    1.558 4 8
    1.558 5 7
C8H18 Octane 1.537 1 2
    1.537 1 3
    1.537 2 4
    1.537 3 5
    1.537 4 6
    1.536 5 7
    1.536 6 8
(CH3)3CC(CH3)3 tetramethylbutane 1.574 1 2
    1.543 1 3
    1.543 1 4
    1.543 1 5
    1.543 2 6
    1.543 2 7
    1.543 2 8
C(CN)4 tetracyanomethane 1.475 1 2
    1.475 1 3
    1.475 1 4
    1.475 1 5
C3F6 hexafluoropropene 1.321 1 2
    1.477 2 3
C6H3F3 Benzene trifluoride 123 1.391 1 2
    1.391 1 3
    1.386 2 4
    1.386 3 5
    1.391 4 6
    1.391 5 6
C5H4N4 purine 1.409 4 5
    1.394 5 6
C6H5COOH benzoic acid 1.395 1 2
    1.395 1 6
    1.473 1 7
    1.389 2 3
    1.396 3 4
    1.395 4 5
    1.391 5 6
C8H7N Indole 1.369 2 3
    1.440 3 9
    1.386 4 5
    1.401 4 9
    1.408 5 6
    1.387 6 7
    1.395 7 8
    1.425 8 9
C9H8 Indene 1.396 1 2
    1.399 1 4
    1.396 2 3
    1.392 3 6
    1.385 4 5
    1.412 5 6
    1.517 5 9
    1.471 6 7
    1.346 7 8
    1.518 8 9
C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1.522 1 2
    1.522 1 3
    1.522 1 4
    1.522 1 5
    1.346 2 6
    1.346 3 7
    1.346 4 8
    1.346 5 9
    1.480 6 7
    1.480 8 9
CH3COC6H5 acetophenone 1.514 1 2
    1.491 2 3
    1.397 3 5
    1.398 3 6
    1.393 5 7
    1.388 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
    1.511 6 7
    1.541 7 8
    1.534 8 9
C9H20 Nonane 1.537 1 2
    1.537 1 3
    1.537 2 4
    1.537 3 5
    1.537 4 6
    1.537 5 7
    1.536 6 8
    1.536 7 9
C6N4 Tetracyanoethylene 1.355 1 2
    1.422 1 3
    1.422 1 4
    1.422 2 5
    1.422 2 6
C4F6 perfluorobutadiene 1.328 1 2
    1.433 2 3
    1.328 3 4
C10H8 naphthalene 1.373 1 2
    1.419 1 9
    1.415 2 3
    1.373 3 4
    1.419 4 10
    1.373 5 6
    1.419 5 10
    1.415 6 7
    1.373 7 8
    1.419 8 9
    1.430 9 10
C10H8 Azulene 1.393 1 3
    1.393 1 4
    1.406 2 9
    1.406 2 10
    1.393 3 5
    1.393 4 6
    1.386 5 7
    1.386 6 8
    1.504 7 8
    1.407 7 9
    1.407 8 10
C10H16 adamantane 1.539 1 5
    1.539 1 7
    1.539 1 9
    1.539 2 5
    1.539 2 8
    1.539 2 10
    1.539 3 6
    1.539 3 7
    1.539 3 10
    1.539 4 6
    1.539 4 8
    1.539 4 9
C10H22 Decane 1.537 1 2
    1.537 1 3
    1.537 2 4
    1.537 3 5
    1.537 4 6
    1.537 5 7
    1.537 6 8
    1.536 7 9
    1.536 8 10
C3F8 perfluoropropane 1.517 1 2
    1.517 1 3
C6F6 hexafluorobenzene 1.384 1 2
    1.384 1 6
    1.384 2 3
    1.384 3 4
    1.384 4 5
    1.384 5 6
C12H8 biphenylene 1.524 1 2
    1.430 1 3
    1.367 1 5
    1.430 2 4
    1.367 2 9
    1.524 3 4
    1.367 3 8
    1.367 4 12
    1.420 5 6
    1.387 6 7
    1.420 7 8
    1.420 9 10
    1.387 10 11
    1.420 11 12
C12H10 biphenyl 1.482 1 2
    1.401 1 3
    1.401 1 4
    1.401 2 5
    1.401 2 6
    1.392 3 7
    1.392 4 8
    1.392 5 9
    1.392 6 10
    1.394 7 11
    1.394 8 11
    1.394 9 12
    1.394 10 12
C12H10 Heptalene 1.440 1 2
    1.356 1 7
    1.355 2 3
    1.444 3 4
    1.347 4 5
    1.477 5 6
    1.475 6 7
    1.356 6 12
    1.477 7 8
    1.347 8 9
    1.444 9 10
    1.355 10 11
    1.440 11 12
C6H12O6 Inositol 1.537 1 4
    1.537 1 5
    1.537 2 5
    1.537 2 6
    1.537 3 4
    1.537 3 6
C14H10 Anthracene 1.366 1 2
    1.429 1 11
    1.425 2 3
    1.366 3 4
    1.429 4 12
    1.366 5 6
    1.429 5 13
    1.425 6 7
    1.366 7 8
    1.429 8 14
    1.397 9 11
    1.397 9 14
    1.397 10 12
    1.397 10 13
    1.442 11 12
    1.442 13 14
C12H10N2 azobenzene 1.396 3 5
    1.399 3 7
    1.396 4 6
    1.399 4 8
    1.390 5 9
    1.390 6 10
    1.387 7 11
    1.387 8 12
    1.394 9 13
    1.394 10 14
    1.398 11 13
    1.398 12 14
C16H10 Pyrene 1.424 1 2
    1.425 1 3
    1.425 1 4
    1.425 2 5
    1.425 2 6
    1.401 3 7
    1.437 3 11
    1.401 4 8
    1.437 4 12
    1.401 5 9
    1.437 5 13
    1.401 6 10
    1.437 6 14
    1.391 7 15
    1.391 8 15
    1.391 9 16
    1.391 10 16
    1.358 11 14
    1.358 12 13
C19H16 Triphenylmethane 1.526 1 3
    1.526 1 4
    1.526 1 5
    1.396 3 6
    1.399 3 9
    1.396 4 7
    1.399 4 10
    1.396 5 8
    1.399 5 11
    1.395 6 12
    1.395 7 13
    1.395 8 14
    1.391 9 15
    1.391 10 16
    1.391 11 17
    1.392 12 18
    1.392 13 19
    1.392 14 20
    1.395 15 18
    1.395 16 19
    1.395 17 20
C24H12 Coronene 1.424 1 2
    1.424 1 6
    1.417 1 7
    1.424 2 3
    1.417 2 8
    1.424 3 4
    1.417 3 9
    1.424 4 5
    1.417 4 10
    1.424 5 6
    1.417 5 11
    1.417 6 12
    1.422 7 13
    1.422 7 24
    1.422 8 14
    1.422 8 15
    1.422 9 16
    1.422 9 17
    1.422 10 18
    1.422 10 19
    1.422 11 20
    1.422 11 21
    1.422 12 22
    1.422 12 23
    1.369 13 14
    1.369 15 16
    1.369 17 18
    1.369 19 20
    1.369 21 22
    1.369 23 24
C60 Buckminsterfullerene 1.454 1 2
    1.454 1 5
    1.387 1 58
    1.454 2 3
    1.387 2 15
    1.454 3 4
    1.387 3 12
    1.454 4 5
    1.387 4 9
    1.387 5 6
    1.454 6 7
    1.454 6 60
    1.387 7 8
    1.454 7 29
    1.454 8 9
    1.454 8 26
    1.454 9 10
    1.387 10 11
    1.454 10 25
    1.454 11 12
    1.454 11 22
    1.454 12 13
    1.387 13 14
    1.454 13 21
    1.454 14 15
    1.454 14 18
    1.454 15 16
    1.454 16 17
    1.387 16 57
    1.454 17 18
    1.387 17 43
    1.387 18 19
    1.454 19 20
    1.454 19 41
    1.387 20 21
    1.454 20 39
    1.454 21 22
    1.387 22 23
    1.454 23 24
    1.454 23 38
    1.387 24 25
    1.454 24 36
    1.454 25 26
    1.387 26 27
    1.454 27 28
    1.454 27 35
    1.387 28 29
    1.454 28 33
    1.454 29 30
    1.387 30 31
    1.454 30 60
    1.454 31 32
    1.454 31 54
    1.387 32 33
    1.454 32 52
    1.454 33 34
    1.454 34 35
    1.387 34 50
    1.387 35 36
    1.454 36 37
    1.454 37 38
    1.387 37 49
    1.387 38 39
    1.454 39 40
    1.454 40 41
    1.387 40 48
    1.387 41 42
    1.454 42 43
    1.454 42 46
    1.454 43 44
    1.454 44 45
    1.387 44 56
    1.454 45 46
    1.387 45 53
    1.387 46 47
    1.454 47 48
    1.454 47 51
    1.454 48 49
    1.454 49 50
    1.454 50 51
    1.387 51 52
    1.454 52 53
    1.454 53 54
    1.387 54 55
    1.454 55 56
    1.454 55 59
    1.454 56 57
    1.454 57 58
    1.454 58 59
    1.387 59 60