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Compare Calculated Bonds for C-C

17 01 10 14 40

TPSSh/6-311+G(3df,2p)

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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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
1.442 0.168

  Species Name Bond Length (Å)
Lowest value C6H6 Dewar Benzene 1.090
Highest value C4H6 1-Methylcyclopropene 3.323

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
C2H- Ethynyl anion 1.244 1 2
HCCH- acetylene anion 1.303 1 2
C2H2 Acetylene 1.199 1 2
C2H2+ acetylene cation 1.246 1 2
H2CC- vinylidene anion 1.340 1 2
C2H3 vinyl 1.306 1 2
C2H3+ vinyl cation 1.221 2 3
C2H4 Ethylene 1.327 1 2
C2H4+ Ethylene cation 1.395 1 2
C2H5 Ethyl radical 1.487 1 2
C2H6 Ethane 1.528 1 2
C3 carbon trimer 1.292 1 2
    1.292 1 3
SiC2 Silicon dicarbide 1.268 2 3
HCCO ketenyl radical 1.297 1 2
HCCF Fluoroacetylene 1.194 1 2
HCCBr bromoacetylene 1.202 1 2
C2H2O Oxirene 1.263 2 3
CH2CO Ketene 1.311 1 2
CH2CS Thioketene 1.307 1 2
CH3CN- acetonitrile anion 1.461 1 2
CH3CN Acetonitrile 1.456 1 2
CHNCH2 2H-Azirine 1.434 2 3
HCNCH2+ 2H-Azirine cation 1.693 2 3
CHNHCH 1H-Azirine 1.272 2 3
H2CCNH Ethenimine 1.309 1 2
HCCNH2 Ethynamine 1.204 1 2
CH2COH+ ketene, protonated 1.274 1 2
CH2CHF Ethene, fluoro- 1.320 1 2
CH3CCH propyne 1.456 1 2
    1.202 2 3
CH2CCH2 allene 1.303 1 2
    1.303 1 3
C3H4 cyclopropene 1.505 1 2
    1.505 1 3
    1.291 2 3
CH3CHO Acetaldehyde 1.502 1 2
CH3CHO+ acetaldehyde cation 1.512 1 2
C2H4O Ethylene oxide 1.463 2 3
C2H4O+ ethylene oxide cation 1.464 2 3
C2H4S Thiirane 1.482 2 3
CH2CHSH Ethenethiol 1.332 1 2
CH3CHS Thioacetaldehyde 1.491 1 2
CH2CH2Cl 2-chloroethyl radical 1.460 1 2
CHClCH3 1-chloroethyl radical 1.483 1 2
C2H5Br Ethyl bromide 1.514 1 2
C3H6 Cyclopropane 1.505 1 2
    1.505 1 3
    1.505 2 3
CH2CHCH3 Propene 1.498 1 2
    1.330 2 3
C2H6N+ aziridine, protonated 1.475 2 3
CH3CH2OH Ethanol 1.516 1 2
CH3CH2SH ethanethiol 1.523 1 2
CH3CHCH3 Isopropyl radical 1.490 1 2
    1.490 1 3
CH3CHCH3+ Isopropyl cation 1.436 1 3
    1.436 1 4
C3H7 n-Propyl radical 1.489 1 2
    1.533 2 3
C3H8 Propane 1.529 1 2
    1.529 1 3
C4 Carbon tetramer 1.287 1 2
    1.312 1 3
    1.312 2 4
HNCCNH Ethenediimine 1.300 1 2
C2H2O2 Ethanedial 1.523 1 2
C3H2O Propadienal 1.325 1 2
    1.298 2 3
CHFCHClz (Z)-1-Chloro-2-fluoroethene 1.325 1 2
CHFCHCl (E)-1-chloro-2-fluoroethene 1.324 1 2
C2H2ClF 1-chloro-1-fluoroethylene 1.322 1 2
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 1.326 1 2
HOCH2CN cyanomethanol 1.472 1 2
C2H3NO Nitrosoethylene 1.334 1 2
CH2CHCHO Acrolein 1.470 1 2
    1.335 2 3
CH3CHF2 Ethane, 1,1-difluoro- 1.504 1 2
C2H4F2 1,2-difluoroethane 1.506 1 2
CH2BrCH2Br Ethane, 1,2-dibromo- 1.506 1 2
CH2BrCH2Cl 1-bromo-2-chloroethane 1.510 1 2
C2H5CN ethyl cyanide 1.537 1 2
    1.462 2 3
CH3C(OH)=NH Ethaninidic acid 1.501 1 2
CH3CSNH2 Ethanethioamide 1.508 1 3
CH2FCH2OH 2-fluoroethanol 1.511 1 2
CH2CHCH2F Allyl Fluoride 1.493 1 2
    1.327 2 3
C4H6 1-Methylcyclopropene 1.506 2 3
    1.091 2 6
    2.255 3 6
    3.323 3 10
H2NCHCHNH2 diaminoethylene 1.337 1 2
CH3COCH3 Acetone 1.515 1 3
    1.515 1 4
CH3CH2CHO Propanal 1.523 1 2
    1.507 2 3
C3H6O Acetone enol 1.494 1 2
    1.335 2 3
CH3CHFCH3 2-Fluoropropane 1.516 1 4
    1.516 1 5
CH2FCH2CH3 1-Fluoropropane 1.515 1 2
    1.529 2 3
CH3CHClCH3 Propane, 2-chloro- 1.519 2 3
    1.519 2 4
CH2CHCH2CH3 1-Butene 1.536 1 2
    1.500 2 3
    1.330 3 4
C3H7OH 1-Propanol 1.529 1 2
    1.520 2 3
NH2CH2CH2CH3 1-Propanamine 1.530 1 2
    1.533 2 3
CH3CH2CH2CH3 Butane 1.531 1 2
    1.529 1 3
    1.529 2 4
C3O2 Carbon suboxide 1.273 1 2
    1.273 1 3
CHCl2CHO dichloroacetaldehyde 1.531 1 2
CH2ClCCCl 1,3-dichloropropyne 1.203 1 2
    1.443 2 3
CHCl2CCH 3,3-dichloropropyne 1.200 1 2
    1.440 2 3
C2H2N2O Furazan 1.417 4 5
C3H3NO Isoxazole 1.419 1 2
    1.356 1 3
C3H3NS Thiazole 1.365 3 5
CHF2CH2F Ethane, 1,1,2-trifluoro 1.516 1 2
C5H4 pentatetraene 1.274 1 2
    1.274 1 3
    1.310 2 4
    1.310 3 5
C3H4N2 2H-Imidazole 1.451 4 5
C4H4O Furan 1.357 2 4
    1.357 3 5
    1.431 4 5
CH3COCCH 3-butyn-2-one 1.510 1 2
    1.455 2 4
    1.204 4 5
C4H4Se selenophene 1.362 2 4
    1.362 3 5
    1.427 4 5
C4H5N Pyrrole 1.375 3 5
    1.375 4 6
    1.421 5 6
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 1.336 1 2
    1.455 2 3
    1.334 3 4
C5H6 Propellane 1.515 1 2
    1.515 1 5
    1.515 2 3
    1.573 2 5
    2.243 3 4
    1.515 3 5
    1.515 4 5
HCOOC2H5 Ethyl formate 1.513 1 2
CH2FCH2CH2F 1,3-difluoropropane 1.517 1 2
    1.517 1 3
CH3CCl2CH3 Propane, 2,2-dichloro- 1.518 1 4
    1.518 1 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
C4H10O Methyl propyl ether 1.519 3 4
    1.529 4 5
C(CH3)3SH 2-Propanethiol, 2-methyl- 1.533 1 3
    1.531 1 4
    1.531 1 5
C4H9SH 1-Butanethiol 1.527 2 3
    1.532 3 4
    1.529 4 5
C4F2 difluorobutadiyne 1.362 1 2
    1.201 1 3
    1.201 2 4
C2ClF3 Ethene, chlorotrifluoro- 1.328 1 2
C2Br4 tetrabromoethene 1.342 1 2
C3H2O3 vinylene carbonate 1.327 5 6
C6H6 Benzene 1.393 1 2
    1.393 1 6
    1.393 2 3
    1.393 3 4
    1.393 4 5
    1.393 5 6
C6H6 Prismane 1.518 1 2
    1.518 1 3
    1.553 1 4
    1.518 2 3
    1.553 2 6
    1.553 3 5
    1.518 4 5
    1.518 4 6
    1.518 5 6
C6H6 Benzvalene 1.445 1 2
    1.524 1 3
    1.524 1 4
    1.524 2 3
    1.524 2 4
    1.505 3 5
    1.505 4 6
    1.336 5 6
C6H6 Dewar Benzene 1.569 1 2
    1.090 1 3
    1.525 1 5
    1.525 1 6
    1.090 2 4
C6H6 1,2,4,5-Hexatetraene 1.463 1 2
    1.312 1 3
    1.312 2 4
    1.302 3 5
    1.302 4 6
C4H6O2 γ–Butyrolactone 1.522 1 2
    1.528 2 3
    1.532 3 4
C5H6O Pentadienal 1.460 1 3
    1.348 3 4
    1.445 4 5
    1.340 5 6
C4H8O2 Ethyl acetate 1.506 1 2
    1.513 5 6
C5H10O 3-Pentanone 1.521 2 3
    1.521 2 4
    1.524 3 5
    1.524 4 6
F2CCCF2 tetrafluoroallene 1.294 1 2
    1.294 1 3
CH(CN)3 tricyanomethane 1.474 1 3
    1.474 1 4
    1.474 1 5
HN=C=C(CN)2 Dicyanoketenimine 1.339 1 2
    1.424 1 4
    1.424 1 5
C5H4O2 furfural 1.365 2 3
    1.417 3 5
    1.370 4 5
    1.451 4 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
C6H12O Oxepane 1.535 2 3
    1.536 3 4
    1.536 4 5
    1.532 5 6
    1.527 6 7
C6H4F2 1,4-difluorobenzene 1.385 1 3
    1.385 1 4
    1.385 2 5
    1.385 2 6
    1.392 3 6
    1.392 4 5
C6H4Cl2 1,4-dichlorobenzene 1.390 1 3
    1.390 1 4
    1.390 2 5
    1.390 2 6
    1.390 3 6
    1.390 4 5
C6H5NO nitrosobenzene 1.398 1 2
    1.394 1 6
    1.384 2 3
    1.399 3 4
    1.392 4 5
    1.390 5 6
C6H5CHO benzaldehyde 1.399 1 2
    1.397 1 6
    1.477 1 7
    1.386 2 3
    1.396 3 4
    1.392 4 5
    1.390 5 6
C8H8 cubane 1.566 1 2
    1.566 1 3
    1.566 1 5
    1.566 2 4
    1.566 2 6
    1.566 3 4
    1.566 3 7
    1.566 4 8
    1.566 5 6
    1.566 5 7
    1.566 6 8
    1.566 7 8
C3F6 hexafluoropropene 1.331 1 2
    1.498 2 3