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Compare Calculated Bonds for C-C

17 01 10 14 40

CCSD(T)=FULL/6-31G*

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
1.441 0.115

  Species Name Bond Length (Å)
Lowest value C4H8 methylcyclopropane 1.092
Highest value C5H6 Propellane 2.240

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
C2 Carbon diatomic 1.256 1 2
C2+ carbon diatomic cation 1.412 1 2
C2H- Ethynyl anion 1.243 1 2
C2H Ethynyl radical 1.219 1 2
C2H+ Ethynyl cation 1.267 1 2
C2H2 Acetylene 1.216 1 2
C2H2+ acetylene cation 1.260 1 2
CCH2 vinylidene 1.315 1 2
C2H3- vinyl anion 1.368 1 2
C2H3 vinyl 1.321 1 2
C2H3+ vinyl cation 1.271 2 3
C2H4- Ethylene anion 1.456 1 2
C2H4 Ethylene 1.341 1 2
C2H4+ Ethylene cation 1.410 1 2
C2H5- Ethyl anion 1.538 1 2
C2H6 Ethane 1.530 1 2
C2H6+ ethane cation 1.440 1 2
C3 carbon trimer 1.306 1 2
    1.306 1 3
SiC2 Silicon dicarbide 1.284 2 3
CCO Dicarbon monoxide 1.384 1 2
HCCN cyanomethylene 1.338 1 2
HCCO ketenyl radical 1.306 1 2
HCCF Fluoroacetylene 1.209 1 2
HCCF+ fluoroacetylene cation 1.284 1 2
HCCCl Chloroacetylene 1.214 1 2
HCCBr bromoacetylene 1.215 1 2
C2H2O Oxirene 1.279 2 3
CH2CO Ketene 1.321 1 2
CH2CO+ Ketene cation 1.399 1 2
CH2CS Thioketene 1.319 1 2
C3H3- Propargyl anion 1.357 1 2
    1.296 2 3
C3H3+ Propargyl cation 1.356 1 2
    1.241 2 3
C3H3 cyclopropenyl radical 1.471 1 3
    1.471 1 4
    1.322 3 4
C3H3+ cyclopropenyl cation 1.371 1 2
    1.371 1 3
    1.371 2 3
CH3CN- acetonitrile anion 1.592 1 2
CH3CN Acetonitrile 1.469 1 2
CH3CN+ Acetonitrile cation 1.419 1 2
CHNCH2 2H-Azirine 1.445 2 3
HCNCH2+ 2H-Azirine cation 1.694 2 3
CHNHCH 1H-Azirine 1.288 2 3
HCCNH2 Ethynamine 1.217 1 2
CH3CO+ acetyl cation 1.451 1 2
CH2CHO Vinyloxy radical 1.441 1 3
CH2COH+ ketene, protonated 1.292 1 2
CH2CHF Ethene, fluoro- 1.332 1 2
CH3CCH propyne 1.469 1 2
    1.217 2 3
CH2CCH2 allene 1.318 1 2
    1.318 1 3
C3H4 cyclopropene 1.512 1 2
    1.512 1 3
    1.305 2 3
CH3CHN methylmethaniminyl radical 1.515 1 2
CH2CHNH vinylazine 1.406 1 2
CH3CHO Acetaldehyde 1.508 1 2
CH3CHO+ acetaldehyde cation 1.517 1 2
C2H4O Ethylene oxide 1.470 2 3
C2H4O+ ethylene oxide cation 1.466 2 3
C2H4S Thiirane 1.486 2 3
CH2CH2Cl 2-chloroethyl radical 1.476 1 2
C3H5 Allyl radical 1.391 1 3
    1.391 1 4
C3H5+ Allyl cation 1.388 1 3
    1.388 1 4
CH3CHCH 1-propenyl radical 1.323 1 2
    1.509 1 3
CH3CHNH ethanimine 1.507 1 2
CH3CH2O Ethoxy radical 1.523 1 2
CH3CHOH 1-hydroxy-ethyl radical 1.490 1 2
CH3CHOH+ acetaldehyde, protonated 1.460 1 2
CH2CH2OH 2-hydroxy ethyl radical 1.491 2 3
C2H5Br Ethyl bromide 1.518 1 2
C3H6 Cyclopropane 1.508 1 2
    1.508 1 3
    1.508 2 3
CH2CHCH3 Propene 1.504 1 2
    1.342 2 3
CH3CH2SH ethanethiol 1.526 1 2
CH3CHCH3 Isopropyl radical 1.496 1 2
    1.496 1 3
CH3CHCH3+ Isopropyl cation 1.445 1 3
    1.445 1 4
C3H7 n-Propyl radical 1.496 1 2
    1.533 2 3
C3H8 Propane 1.530 1 2
    1.530 1 3
CH3CH2NH3+ ethylamine, protonated 1.519 2 3
C4 Carbon tetramer 1.299 1 2
    1.321 1 3
    1.321 2 4
C2N2 Cyanogen 1.393 1 2
C3O Tricarbon monoxide 1.287 1 2
HCCCN+ Cyanoacetylene cation 1.347 2 3
    1.248 3 4
C4H2 Diacetylene 1.383 1 2
    1.220 1 3
    1.220 2 4
HNCCNH Ethenediimine 1.333 1 2
C2H2O2 Ethanedial 1.518 1 2
C3H2O Propadienal 1.342 1 2
    1.322 2 3
CHFCHClz (Z)-1-Chloro-2-fluoroethene 1.335 1 2
CHFCHCl (E)-1-chloro-2-fluoroethene 1.335 1 2
C2H2ClF 1-chloro-1-fluoroethylene 1.332 1 2
C3H3N+ acrylonitrile cation 1.396 1 3
    1.409 3 5
HOCH2CN cyanomethanol 1.485 1 2
CH2ClCHO chloroacetaldehyde 1.517 1 2
C4H4 cyclobutadiene 1.569 1 2
    1.352 1 3
    1.352 2 4
    1.569 3 4
NH2CH2CN Aminoacetonitrile 1.487 2 3
NH2CCNH2 Diaminoacetylene 1.218 1 2
CH2CHCHO Acrolein 1.478 1 2
    1.346 2 3
CH3CHF2 Ethane, 1,1-difluoro- 1.504 1 2
C2H4F2 1,2-difluoroethane 1.506 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- 1.517 1 2
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1.517 1 2
CH2BrCH2Br Ethane, 1,2-dibromo- 1.513 1 2
CH2BrCH2Cl 1-bromo-2-chloroethane 1.516 1 2
C2H5CN ethyl cyanide 1.536 1 2
    1.474 2 3
CH3CHNOH Acetaldoxime 1.501 1 2
CH3COCH2 Acetonyl radical 1.448 1 3
    1.519 1 4
C2H5OO ethylperoxy radical 1.515 1 2
CH3C(OH)=NH Ethaninidic acid 1.504 1 2
CH3CSNH2 Ethanethioamide 1.513 1 3
CH2FCH2OH 2-fluoroethanol 1.511 1 2
CH2CHCH2F Allyl Fluoride 1.500 1 2
    1.340 2 3
CH2CHCHCH2 1,3-Butadiene 1.476 1 2
    1.347 1 3
    1.347 2 4
CHCCH2CH3 1-Butyne 1.217 1 2
    1.472 2 3
    1.535 3 4
C4H6 Bicyclo[1.1.0]butane 1.499 1 2
    1.499 1 3
    1.499 1 4
    1.499 2 3
    1.499 2 4
H2NCHCHNH2 diaminoethylene 1.345 1 2
CH3COCH3- acetone anion 1.527 1 3
    1.527 1 4
CH3CH2CHO Propanal 1.525 1 2
    1.511 2 3
C3H6O Oxetane 1.540 2 3
    1.540 2 4
C3H5OH Cyclopropanol 1.494 1 2
    1.506 1 3
    1.517 2 3
CH3CSCH3 Thioacetone 1.509 1 3
    1.509 1 4
CH2ClCH2OH2+ 2-chloroethanol, protonated 1.514 1 2
CH3CHCHCH2 methylallyl radical 1.391 1 2
    1.391 2 3
    1.499 3 4
HOCH2CH2NH2 monoethanolamine 1.525 2 3
CH3CHFCH3 2-Fluoropropane 1.517 1 4
    1.517 1 5
CH2FCH2CH3 1-Fluoropropane 1.516 1 2
    1.529 2 3
CH3CHClCH3 Propane, 2-chloro- 1.522 2 3
    1.522 2 4
CH3CHBrCH3 i-propyl bromide 1.521 1 4
    1.521 1 5
CH3CH2CH2Br n-propyl bromide 1.520 1 2
    1.532 2 3
CH2CHCH2CH3 1-Butene 1.534 1 2
    1.505 2 3
    1.342 3 4
C4H8 methylcyclopropane 1.512 1 2
    1.092 1 3
    1.508 1 4
C4H8 cyclobutane 1.551 1 3
    1.551 1 4
    1.551 2 3
    1.551 2 4
CH3OC2H5 Ethane, methoxy- 1.517 3 4
NH2CH2CH2CH3 1-Propanamine 1.530 1 2
    1.532 2 3
CH3CH2CH2CH3 Butane 1.530 1 2
    1.530 1 3
    1.530 2 4
C3H7NH3+ n-propylamine, protonated 1.533 1 2
    1.522 2 3
C3O2 Carbon suboxide 1.281 1 2
    1.281 1 3
CHOCOOH oxo acetic acid 1.528 1 2
C3H2O2 Propiolic acid 1.455 1 2
    1.216 2 3
CHCl2CHO dichloroacetaldehyde 1.524 1 2
CH2ClCCCl 1,3-dichloropropyne 1.215 1 2
    1.460 2 3
CHCl2CCH 3,3-dichloropropyne 1.215 1 2
    1.456 2 3
C2H2N2O Furazan 1.425 4 5
C3H3N2- imidizolyl anion 1.390 4 5
C3H3N2 imidazolyl radical 1.474 4 5
C3H3NO Isoxazole 1.427 1 2
    1.362 1 3
C3H3NO Oxazole 1.358 4 5
C3H3NS Thiazole 1.369 3 5
CHF2CH2F Ethane, 1,1,2-trifluoro 1.509 1 2
CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1.504 1 2
CH3CBr3 1,1,1-tribromoethane 1.585 1 2
C5H4 pentatetraene 1.288 1 2
    1.288 1 3
    1.326 2 4
    1.326 3 5
C3H4N2 1H-Imidazole 1.374 3 5
C3H4N2 4H-Imidazole 1.552 4 5
C3H4N2 2H-Imidazole 1.456 4 5
C4H4N- pyrrolide anion 1.403 2 4
    1.403 3 5
    1.422 4 5
C4H4N pyrrolide radical 1.464 2 4
    1.464 3 5
    1.366 4 5
C3H4O2 Methyl glyoxal 1.527 1 2
    1.506 2 3
HOCH2COOH Hydroxyacetic acid 1.577 1 2
CH3COCCH 3-butyn-2-one 1.511 1 2
    1.467 2 4
    1.219 4 5
C2H4O3 1,2,3-trioxolane 1.553 4 5
HOCHCCHOH allenediol 1.320 1 2
    1.320 1 3
C4H4Se selenophene 1.368 2 4
    1.368 3 5
    1.437 4 5
C5H5 cyclopentadienyl radical 1.402 1 2
    1.402 1 5
    1.473 2 3
    1.364 3 4
    1.473 4 5
C5H5- cylopentadienyl anion 1.416 1 2
    1.416 1 4
    1.416 2 3
    1.416 3 5
    1.416 4 5
CH3OCH2CN Methoxyacetonitrile 1.476 3 4
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 1.346 1 2
    1.467 2 3
    1.346 3 4
C5H6 Propellane 1.519 1 2
    1.519 1 5
    1.519 2 3
    1.593 2 5
    2.240 3 4
    1.519 3 5
    1.519 4 5
C4H6N+ pyrrole, beta-protonated 1.487 2 4
    1.348 3 5
    1.502 4 5
CH3CH2COOH Propanoic Acid 1.510 1 2
    1.525 2 3
CH2CHOCHCH2 Vinyl ether 1.341 2 4
    1.337 3 5
HCOOC2H5 Ethyl formate 1.515 1 2
CH2CHSCHCH2 Divinyl sulfide 1.343 2 4
    1.343 3 5
CH2FCH2CH2F 1,3-difluoropropane 1.516 1 2
    1.516 1 3
C5H7 cyclopentenyl radical 1.405 1 2
    1.405 1 3
    1.556 2 4
    1.556 3 5
    1.577 4 5
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.479 2 3
    1.536 3 4
    1.536 3 5
CH3CH2CH2CN Butanenitrile 1.473 2 3
    1.537 3 4
    1.529 4 5
CH2ClCHCHCH3 2-Butene, 1-chloro- 1.495 1 2
    1.343 2 3
    1.503 3 4
C5H8 Bicyclo[1.1.1]pentane 1.556 1 2
    1.556 1 3
    1.556 1 4
    1.556 2 5
    1.556 3 5
    1.556 4 5
C5H8 1-pentyne 1.217 1 2
    1.471 2 3
    1.537 3 4
    1.530 4 5
C5H8 Ethenylcyclopropane 1.482 1 2
    1.516 1 4
    1.516 1 5
    1.343 2 3
    1.503 4 5
C5H8 1,3-Pentadiene, (Z)- 1.349 1 2
    1.463 2 3
    1.352 3 4
    1.504 4 5
C4H10O 1-Butanol 1.519 1 2
    1.530 2 3
    1.530 3 4
C4H10O Methyl propyl ether 1.519 3 4
    1.530 4 5
C4H9SH 1-Butanethiol 1.528 2 3
    1.531 3 4
    1.530 4 5
NH(C2H5)2 diethylamine 1.524 2 4
    1.524 3 5
C4F2 difluorobutadiyne 1.383 1 2
    1.212 1 3
    1.212 2 4
CF2CCl2 difluorodichloroethylene 1.338 1 2
ClCOClCO Oxalyl chloride 1.549 1 2
C2ClF3 Ethene, chlorotrifluoro- 1.334 1 2
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1.340 1 2
CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1.339 1 2
C2Br4 tetrabromoethene 1.349 1 2
CF3CHO trifluoroacetaldehyde 1.529 1 2
CCl3CHO trichloroacetaldehyde 1.546 1 2
C6H2 hexatriyne 1.227 1 2
    1.377 1 3
    1.377 2 4
    1.222 3 5
    1.222 4 6
C4H2N2 Fumaronitrile 1.352 1 2
    1.437 1 3
    1.437 2 4
C2H2O4 Oxalic Acid 1.589 1 2
C3H2O3 vinylene carbonate 1.337 5 6
CF3COOH trifluoroacetic acid 1.534 1 2
CHF2CHF2 1,1,2,2-tetrafluoroethane 1.515 1 2
CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1.512 1 2
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1.525 1 2
CH2ClCCl3 1,1,1,2-tetrachloroethane 1.532 1 2
CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1.523 1 2
CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1.523 1 2
C4H3ClO Furan, 2-chloro 1.362 1 2
    1.440 2 3
    1.362 3 4
C2H4CO3 Ethylene carbonate 1.533 5 6
C2H4N2S2 Ethanedithioamide 1.534 1 2
C6H5- phenyl anion 1.431 1 2
    1.431 1 3
    1.408 2 4
    1.408 3 5
    1.402 4 6
    1.402 5 6
C2H5NO3 Nitric acid, ethyl ester 1.517 5 6
C6H6 Benzene 1.400 1 2
    1.400 1 6
    1.400 2 3
    1.400 3 4
    1.400 4 5
    1.400 5 6
C6H6 Prismane 1.525 1 2
    1.525 1 3
    1.558 1 4
    1.525 2 3
    1.558 2 6
    1.558 3 5
    1.525 4 5
    1.525 4 6
    1.525 5 6
C6H6 Benzvalene 1.456 1 2
    1.526 1 3
    1.526 1 4
    1.526 2 3
    1.526 2 4
    1.513 3 5
    1.513 4 6
    1.348 5 6
C6H6 Hexa-1,5-diene-3-yne 1.224 1 2
    1.432 1 3
    1.432 2 4
    1.349 3 5
    1.349 4 6
C6H6 Trimethylenecycopropane 1.452 1 2
    1.452 1 3
    1.342 1 4
    1.452 2 3
    1.342 2 5
    1.342 3 6
C6H6 1,2,4,5-Hexatetraene 1.472 1 2
    1.324 1 3
    1.324 2 4
    1.317 3 5
    1.317 4 6
C4H6O2 Crotonic Acid 1.478 1 2
    1.346 2 3
    1.500 3 4
C5H6O 2-methylfuran 1.365 2 4
    1.491 2 6
    1.362 3 5
    1.441 4 5
C5H6O Pentadienal 1.472 1 3
    1.354 3 4
    1.458 4 5
    1.349 5 6
C5H6O 3-Methylfuran 1.364 2 4
    1.362 3 5
    1.445 4 5
    1.501 4 6
C6H7+ benzene, protonated 1.475 1 2
    1.475 1 3
    1.376 2 4
    1.376 3 5
    1.415 4 6
    1.415 5 6
C3H7ONO Propyl nitrite 1.566 1 2
    1.571 2 3
C4H7NO Ethoxyacetonitrile 1.516 1 2
    1.476 4 5
C5H8O Cyclopentanone 1.532 2 3
    1.532 2 4
    1.535 3 5
    1.535 4 6
    1.544 5 6
C4H8O2 Ethyl acetate 1.508 1 2
    1.515 5 6
C5H8O Methyl cyclopropyl ketone 1.514 2 3
    1.494 2 4
    1.520 4 5
    1.520 4 6
    1.492 5 6
C6H10 1,5-Hexadiene 1.541 1 2
    1.505 1 3
    1.505 2 4
    1.342 3 5
    1.342 4 6
C6H10 3-Hexyne 1.219 1 2
    1.473 1 3
    1.473 2 4
    1.535 3 5
    1.535 4 6
C5H10O 2-methylbutyraldehyde 1.517 1 2
    1.542 2 3
    1.527 2 5
    1.530 3 4
C5H10O 3-Pentanone 1.522 2 3
    1.522 2 4
    1.526 3 5
    1.526 4 6
C6H12 2,3-dimethylbut-1-ene 1.345 1 2
    1.520 2 3
    1.512 2 4
    1.536 3 5
    1.536 3 6
C6H12 hex-1-ene 1.342 1 2
    1.505 2 3
    1.535 3 4
    1.530 4 5
    1.530 5 6
C6H12 (Z)-hex-3-ene 1.347 1 2
    1.507 1 3
    1.507 2 4
    1.535 3 5
    1.535 4 6
CF3COF trifluoroacetyl fluoride 1.531 1 2
CH(CN)3 tricyanomethane 1.481 1 3
    1.481 1 4
    1.481 1 5
HN=C=C(CN)2 Dicyanoketenimine 1.344 1 2
    1.437 1 4
    1.437 1 5
CF3CHF2 pentafluoroethane 1.522 1 2
C6H6O 2,5-Cyclohexadienone 1.482 1 3
    1.482 1 4
    1.502 2 5
    1.502 2 6
    1.348 3 5
    1.348 4 6
C7H7+ cycloheptatrienyl cation 1.402 1 2
    1.402 1 7
    1.402 2 3
    1.402 3 4
    1.402 4 5
    1.402 5 6
    1.402 6 7
C4F4 tetrafluorcyclobutadiene 1.544 1 2
    1.348 1 4
    1.348 2 3
    1.544 3 4
C2Cl6 hexachloroethane 1.581 1 2
CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1.540 1 2
CF3CF2Cl pentafluorochloroethane 1.535 1 2
C6H4Cl2 1,4-dichlorobenzene 1.398 1 3
    1.398 1 4
    1.398 2 5
    1.398 2 6
    1.398 3 6
    1.398 4 5
C6H5NO nitrosobenzene 1.403 1 2
    1.398 1 6
    1.394 2 3
    1.405 3 4
    1.400 4 5
    1.399 5 6
C8H6 benzocyclobutadiene 1.441 1 2
    1.365 1 7
    1.383 2 3
    1.441 3 4
    1.364 5 6
    1.524 6 7
C8H6 Calicene 1.351 1 2
    1.463 1 5
    1.463 1 6
    1.439 2 3
    1.439 2 4
    1.333 3 4
    1.367 5 7
    1.367 6 8
    1.464 7 8
C6H5CHO benzaldehyde 1.405 1 2
    1.401 1 6
    1.485 1 7
    1.395 2 3
    1.404 3 4
    1.400 4 5
    1.399 5 6
(CH3)3CC(CH3)3 tetramethylbutane 1.577 1 2
    1.541 1 3
    1.541 1 4
    1.541 1 5
    1.541 2 6
    1.541 2 7
    1.541 2 8
C(CN)4 tetracyanomethane 1.489 1 2
    1.489 1 3
    1.489 1 4
    1.489 1 5
C3F6 hexafluoropropene 1.336 1 2
    1.495 2 3
C6H3F3 Benzene trifluoride 123 1.395 1 2
    1.395 1 3
    1.392 2 4
    1.392 3 5
    1.400 4 6
    1.400 5 6
C9H20 Nonane 1.531 1 2
    1.531 1 3
    1.530 2 4
    1.530 3 5
    1.531 4 6
    1.531 5 7
    1.530 6 8
    1.530 7 9
C6N4 Tetracyanoethylene 1.370 1 2
    1.440 1 3
    1.440 1 4
    1.440 2 5
    1.440 2 6
C4F6 perfluorobutadiene 1.341 1 2
    1.456 2 3
    1.341 3 4
C10H22 Decane 1.531 1 2
    1.531 1 3
    1.531 2 4
    1.531 3 5
    1.531 4 6
    1.531 5 7
    1.531 6 8
    1.530 7 9
    1.530 8 10
C12H8 biphenylene 1.513 1 2
    1.428 1 3
    1.376 1 5
    1.428 2 4
    1.376 2 9
    1.513 3 4
    1.376 3 8
    1.376 4 12
    1.424 5 6
    1.394 6 7
    1.424 7 8
    1.424 9 10
    1.394 10 11
    1.424 11 12