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Compare Calculated Bonds for C-C

17 01 10 14 40

MP4=FULL/aug-cc-pVDZ

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


Values greater than 2.20 are in the 2.20 bin. Values less than 1.00 are in the 1.00 bin.

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1.00 1.10 1.20 1.30 1.40 1.50 1.60 1.70 1.80 1.90 2.00 2.10 2.20
bond lengths (Å)

Summary: (Å)
Average bond length Standard deviation
1.445 0.134

  Species Name Bond Length (Å)
Lowest value C4H8 methylcyclopropane 1.097
Highest value C5H6 Propellane 2.259

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
C2 Carbon diatomic 1.296 1 2
C2+ carbon diatomic cation 1.432 1 2
C2H- Ethynyl anion 1.281 1 2
C2H Ethynyl radical 1.200 1 2
HCCH- acetylene anion 1.235 1 2
C2H2 Acetylene 1.232 1 2
C2H2+ acetylene cation 1.273 1 2
C2H3- vinyl anion 1.383 1 2
C2H3 vinyl 1.306 1 2
C2H3+ vinyl cation 1.250 2 3
C2H4 Ethylene 1.353 1 2
C2H4+ Ethylene cation 1.427 1 2
C2H5- Ethyl anion 1.550 1 2
C2H6 Ethane 1.539 1 2
C3 carbon trimer 1.334 1 2
    1.334 1 3
CCO Dicarbon monoxide 1.398 1 2
HCCN cyanomethylene 1.368 1 2
HCCO ketenyl radical 1.348 1 2
HCCCl Chloroacetylene 1.231 1 2
HCCBr bromoacetylene 1.233 1 2
C2H2O Oxirene 1.294 2 3
CH2CO Ketene 1.338 1 2
CH2CS Thioketene 1.336 1 2
C3H3 cyclopropenyl radical 1.485 1 3
    1.485 1 4
    1.340 3 4
CH3CN- acetonitrile anion 1.483 1 2
CH3CN Acetonitrile 1.478 1 2
CHNCH2 2H-Azirine 1.462 2 3
HCNCH2+ 2H-Azirine cation 1.741 2 3
CHNHCH 1H-Azirine 1.303 2 3
HCCNH2 Ethynamine 1.233 1 2
CH2COH+ ketene, protonated 1.303 1 2
CH3CCH propyne 1.478 1 2
    1.234 2 3
C3H4 cyclopropene 1.530 1 2
    1.530 1 3
    1.320 2 3
CH3CHN methylmethaniminyl radical 1.521 1 2
CH2CHNH vinylazine 1.414 1 2
CH3CHO Acetaldehyde 1.515 1 2
CH3CHO+ acetaldehyde cation 1.514 1 2
C2H4O Ethylene oxide 1.480 2 3
C2H4O+ ethylene oxide cation 1.475 2 3
C2H4S Thiirane 1.495 2 3
CH2CH2Cl 2-chloroethyl radical 1.482 1 2
C3H5 Allyl radical 1.393 1 3
    1.393 1 4
CH3CHCH 1-propenyl radical 1.308 1 2
    1.516 1 3
CH3CHNH ethanimine 1.515 1 2
CH3CHOH 1-hydroxy-ethyl radical 1.498 1 2
CH3CHOH+ acetaldehyde, protonated 1.466 1 2
C3H6 Cyclopropane 1.524 1 2
    1.524 1 3
    1.524 2 3
CH2CHCH3 Propene 1.512 1 2
    1.354 2 3
CH3CH2SH ethanethiol 1.533 1 2
CH3CHCH3 Isopropyl radical 1.504 1 2
    1.504 1 3
CH3CHCH3+ Isopropyl cation 1.451 1 3
    1.451 1 4
C3H7 n-Propyl radical 1.505 1 2
    1.540 2 3
C3H8 Propane 1.538 1 2
    1.538 1 3
CH3CH2NH3+ ethylamine, protonated 1.526 2 3
C4 Carbon tetramer 1.314 1 2
    1.332 1 3
    1.332 2 4
C2N2 Cyanogen 1.401 1 2
C3O Tricarbon monoxide 1.313 1 2
C4H2 Diacetylene 1.389 1 2
    1.239 1 3
    1.239 2 4
HNCCNH Ethenediimine 1.350 1 2
C3H2O Propadienal 1.358 1 2
    1.345 2 3
CHFCHClz (Z)-1-Chloro-2-fluoroethene 1.347 1 2
CHFCHCl (E)-1-chloro-2-fluoroethene 1.346 1 2
C2H2ClF 1-chloro-1-fluoroethylene 1.344 1 2
C3H3N+ acrylonitrile cation 1.407 1 3
    1.419 3 5
HOCH2CN cyanomethanol 1.492 1 2
C4H4 cyclobutadiene 1.586 1 2
    1.364 1 3
    1.364 2 4
    1.586 3 4
NH2CH2CN Aminoacetonitrile 1.495 2 3
NH2CCNH2 Diaminoacetylene 1.233 1 2
C2H4F2 1,2-difluoroethane 1.512 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- 1.522 1 2
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1.523 1 2
CH2BrCH2Cl 1-bromo-2-chloroethane 1.521 1 2
CH3CHNOH Acetaldoxime 1.508 1 2
CH3COCH2 Acetonyl radical 1.481 1 3
    1.526 1 4
CH3C(OH)=NH Ethaninidic acid 1.511 1 2
CH3CSNH2 Ethanethioamide 1.520 1 3
CH2FCH2OH 2-fluoroethanol 1.518 1 2
CH2CHCH2F Allyl Fluoride 1.506 1 2
    1.352 2 3
CH2ClCH2OH 2-Chloroethanol 1.525 1 2
CH2CHCHCH2 1,3-Butadiene 1.483 1 2
    1.358 1 3
    1.358 2 4
CHCCH2CH3 1-Butyne 1.235 1 2
    1.480 2 3
    1.543 3 4
H2NCHCHNH2 diaminoethylene 1.357 1 2
C3H6O 2-Propen-1-ol 1.506 1 2
    1.353 2 3
CH3CH2CHO Propanal 1.533 1 2
    1.519 2 3
C3H6O Oxetane 1.550 2 3
    1.550 2 4
C3H5OH Cyclopropanol 1.507 1 2
    1.518 1 3
    1.536 2 3
CH3CSCH3 Thioacetone 1.516 1 3
    1.516 1 4
CH2ClCH2OH2+ 2-chloroethanol, protonated 1.519 1 2
CH3CHCHCH2 methylallyl radical 1.395 1 2
    1.392 2 3
    1.506 3 4
HOCH2CH2NH2 monoethanolamine 1.531 2 3
CH3CHFCH3 2-Fluoropropane 1.523 1 4
    1.523 1 5
CH2FCH2CH3 1-Fluoropropane 1.523 1 2
    1.537 2 3
C4H8 methylcyclopropane 1.520 1 2
    1.097 1 3
    1.521 1 4
C4H8 cyclobutane 1.563 1 3
    1.563 1 4
    1.563 2 3
    1.563 2 4
CH3OC2H5 Ethane, methoxy- 1.525 3 4
NH2CH2CH2CH3 1-Propanamine 1.539 1 2
    1.540 2 3
CH3CH2CH2CH3 Butane 1.538 1 2
    1.538 1 3
    1.538 2 4
C3H7NH3+ n-propylamine, protonated 1.540 1 2
    1.529 2 3
C3O2 Carbon suboxide 1.297 1 2
    1.297 1 3
C3H2O2 Propiolic acid 1.463 1 2
    1.234 2 3
CHCl2CHO dichloroacetaldehyde 1.542 1 2
CH2ClCCCl 1,3-dichloropropyne 1.233 1 2
    1.466 2 3
CHCl2CCH 3,3-dichloropropyne 1.233 1 2
    1.463 2 3
C2H2N2O Furazan 1.431 4 5
C3H3N2- imidizolyl anion 1.409 4 5
C3H3N2 imidazolyl radical 1.462 4 5
C3H3NO Oxazole 1.373 4 5
C3H3NS Thiazole 1.386 3 5
CHF2CH2F Ethane, 1,1,2-trifluoro 1.519 1 2
CH3CBr3 1,1,1-tribromoethane 1.526 1 2
C5H4 pentatetraene 1.299 1 2
    1.299 1 3
    1.339 2 4
    1.339 3 5
C3H4N2 1H-Imidazole 1.390 3 5
C3H4N2 4H-Imidazole 1.512 4 5
C3H4N2 2H-Imidazole 1.470 4 5
C4H4N- pyrrolide anion 1.420 2 4
    1.420 3 5
    1.437 4 5
C4H4N pyrrolide radical 1.466 2 4
    1.466 3 5
    1.387 4 5
C3H4O2 Methyl glyoxal 1.541 1 2
    1.512 2 3
CH3COCCH 3-butyn-2-one 1.518 1 2
    1.477 2 4
    1.237 4 5
C2H4O3 1,2,3-trioxolane 1.560 4 5
C4H4Se selenophene 1.387 2 4
    1.387 3 5
    1.441 4 5
CH3OCH2CN Methoxyacetonitrile 1.496 3 4
C5H6 Propellane 1.538 1 2
    1.538 1 5
    1.538 2 3
    1.628 2 5
    2.259 3 4
    1.538 3 5
    1.538 4 5
C4H6N+ pyrrole, protonated 1.357 2 4
    1.357 3 5
    1.481 4 5
C4H6N+ pyrrole, beta-protonated 1.494 2 4
    1.361 3 5
    1.510 4 5
CH3CH2COOH Propanoic Acid 1.518 1 2
    1.533 2 3
CH2CHOCHCH2 Vinyl ether 1.354 2 4
    1.348 3 5
HCOOC2H5 Ethyl formate 1.522 1 2
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.486 2 3
    1.544 3 4
    1.544 3 5
CH3CH2CH2CN Butanenitrile 1.481 2 3
    1.545 3 4
    1.537 4 5
CH2ClCHCHCH3 2-Butene, 1-chloro- 1.499 1 2
    1.354 2 3
    1.510 3 4
C5H8 Bicyclo[1.1.1]pentane 1.569 1 2
    1.569 1 3
    1.569 1 4
    1.569 2 5
    1.569 3 5
    1.569 4 5
C5H8 Ethenylcyclopropane 1.486 1 2
    1.530 1 4
    1.530 1 5
    1.356 2 3
    1.519 4 5
C4H10O 1-Butanol 1.526 1 2
    1.538 2 3
    1.538 3 4
C4H10O Methyl propyl ether 1.526 3 4
    1.538 4 5
C4H9SH 1-Butanethiol 1.534 2 3
    1.538 3 4
    1.538 4 5
C4F2 difluorobutadiyne 1.390 1 2
    1.229 1 3
    1.229 2 4
CF2CCl2 difluorodichloroethylene 1.348 1 2
C2ClF3 Ethene, chlorotrifluoro- 1.345 1 2
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1.352 1 2
CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1.350 1 2
C2Br4 tetrabromoethene 1.365 1 2
C6H2 hexatriyne 1.247 1 2
    1.379 1 3
    1.379 2 4
    1.241 3 5
    1.241 4 6
C4H2N2 Fumaronitrile 1.364 1 2
    1.445 1 3
    1.445 2 4
CHF2CHF2 1,1,2,2-tetrafluoroethane 1.528 1 2
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1.532 1 2
CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1.532 1 2
CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1.532 1 2
C4H3ClO Furan, 2-chloro 1.377 1 2
    1.449 2 3
    1.377 3 4
C2H4N2S2 Ethanedithioamide 1.539 1 2
C6H5- phenyl anion 1.440 1 2
    1.440 1 3
    1.422 2 4
    1.422 3 5
    1.414 4 6
    1.414 5 6
C6H6 Prismane 1.542 1 2
    1.542 1 3
    1.571 1 4
    1.542 2 3
    1.571 2 6
    1.571 3 5
    1.542 4 5
    1.542 4 6
    1.542 5 6
C6H6 Benzvalene 1.477 1 2
    1.543 1 3
    1.543 1 4
    1.543 2 3
    1.543 2 4
    1.519 3 5
    1.519 4 6
    1.362 5 6
C6H6 Hexa-1,5-diene-3-yne 1.242 1 2
    1.439 1 3
    1.439 2 4
    1.361 3 5
    1.361 4 6
C6H6 Trimethylenecycopropane 1.464 1 2
    1.464 1 3
    1.355 1 4
    1.464 2 3
    1.355 2 5
    1.355 3 6
C6H6 1,2,4,5-Hexatetraene 1.479 1 2
    1.336 1 3
    1.336 2 4
    1.330 3 5
    1.330 4 6
C5H6O Pentadienal 1.479 1 3
    1.366 3 4
    1.465 4 5
    1.361 5 6
C6H7+ benzene, protonated 1.481 1 2
    1.481 1 3
    1.388 2 4
    1.388 3 5
    1.425 4 6
    1.425 5 6
C5H8O Methyl cyclopropyl ketone 1.522 2 3
    1.500 2 4
    1.535 4 5
    1.535 4 6
    1.507 5 6
C6H10 1,5-Hexadiene 1.549 1 2
    1.511 1 3
    1.511 2 4
    1.354 3 5
    1.354 4 6
C6H10 3-Hexyne 1.237 1 2
    1.481 1 3
    1.481 2 4
    1.544 3 5
    1.544 4 6
CF3COO- trifluoro acetate anion 1.577 1 2
CH(CN)3 tricyanomethane 1.488 1 3
    1.488 1 4
    1.488 1 5
CF3CHF2 pentafluoroethane 1.537 1 2
C6H6O 2,5-Cyclohexadienone 1.489 1 3
    1.489 1 4
    1.508 2 5
    1.508 2 6
    1.361 3 5
    1.361 4 6
C4F4 tetrafluorcyclobutadiene 1.541 1 2
    1.366 1 4
    1.366 2 3
    1.541 3 4
C2Cl6 hexachloroethane 1.578 1 2
C(CN)4 tetracyanomethane 1.494 1 2
    1.494 1 3
    1.494 1 4
    1.494 1 5
C3F6 hexafluoropropene 1.348 1 2
    1.503 2 3