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Compare Calculated Bonds for C-C

17 01 10 14 40

CCD/aug-cc-pVDZ

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
1.449 0.149

  Species Name Bond Length (Å)
Lowest value C4H8 methylcyclopropane 1.096
Highest value C4H6 1-Methylcyclopropene 3.359

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
C2 Carbon diatomic 1.264 1 2
C2+ carbon diatomic cation 1.418 1 2
C2H- Ethynyl anion 1.266 1 2
C2H Ethynyl radical 1.197 1 2
C2H+ Ethynyl cation 1.249 1 2
HCCH- acetylene anion 1.224 1 2
C2H2 Acetylene 1.222 1 2
C2H2+ acetylene cation 1.266 1 2
H2CC- vinylidene anion 1.353 1 2
C2H3- vinyl anion 1.375 1 2
C2H3 vinyl 1.306 1 2
C2H3+ vinyl cation 1.242 2 3
C2H4- Ethylene anion 1.349 1 2
C2H4 Ethylene 1.347 1 2
C2H4+ Ethylene cation 1.428 1 2
C2H5- Ethyl anion 1.549 1 2
C2H5 Ethyl radical 1.504 1 2
C2H6 Ethane 1.537 1 2
C2H6+ ethane cation 1.444 1 2
C3 carbon trimer 1.309 1 2
    1.309 1 3
SiC2 Silicon dicarbide 1.290 2 3
CCO Dicarbon monoxide 1.387 1 2
HCCN cyanomethylene 1.366 1 2
HCCO ketenyl radical 1.332 1 2
HCCF Fluoroacetylene 1.214 1 2
HCCF+ fluoroacetylene cation 1.256 1 2
HCCCl Chloroacetylene 1.219 1 2
HCCBr bromoacetylene 1.221 1 2
C2H2O Oxirene 1.285 2 3
CH2CO Ketene 1.331 1 2
CH2CS Thioketene 1.327 1 2
C3H3- Propargyl anion 1.369 1 2
    1.301 2 3
C3H3+ Propargyl cation 1.364 1 2
    1.242 2 3
C3H3 cyclopropenyl radical 1.479 1 3
    1.479 1 4
    1.331 3 4
C3H3+ cyclopropenyl cation 1.380 1 2
    1.380 1 3
    1.380 2 3
CH3CN- acetonitrile anion 1.482 1 2
CH3CN Acetonitrile 1.478 1 2
CH3CN+ Acetonitrile cation 1.436 1 2
CHNCH2 2H-Azirine 1.449 2 3
HCNCH2+ 2H-Azirine cation 1.726 2 3
CHNHCH 1H-Azirine 1.294 2 3
H2CCNH Ethenimine 1.328 1 2
HCCNH2 Ethynamine 1.222 1 2
CH3CO+ acetyl cation 1.462 1 2
CH2CHO Vinyloxy radical 1.457 1 3
CH2COH+ ketene, protonated 1.296 1 2
CH2CHF Ethene, fluoro- 1.337 1 2
CH3CCH propyne 1.479 1 2
    1.223 2 3
CH2CCH2 allene 1.325 1 2
    1.325 1 3
C3H4 cyclopropene 1.525 1 2
    1.525 1 3
    1.312 2 3
CH3CHN methylmethaniminyl radical 1.519 1 2
CH2CHNH vinylazine 1.411 1 2
CH3CHO Acetaldehyde 1.513 1 2
CH3CHO+ acetaldehyde cation 1.507 1 2
C2H4O Ethylene oxide 1.478 2 3
C2H4O+ ethylene oxide cation 1.471 2 3
C2H4S Thiirane 1.493 2 3
CH2CHSH Ethenethiol 1.347 1 2
CH3CHS Thioacetaldehyde 1.507 1 2
CH2CH2Cl 2-chloroethyl radical 1.485 1 2
CHClCH3 1-chloroethyl radical 1.498 1 2
C3H5 Allyl radical 1.393 1 3
    1.393 1 4
C3H5+ Allyl cation 1.392 1 3
    1.392 1 4
CH3CHCH 1-propenyl radical 1.307 1 2
    1.515 1 3
CH3CHNH ethanimine 1.514 1 2
CH3CH2O Ethoxy radical 1.530 1 2
CH3CHOH 1-hydroxy-ethyl radical 1.498 1 2
CH3CHOH+ acetaldehyde, protonated 1.468 1 2
CH2CH2OH 2-hydroxy ethyl radical 1.496 2 3
C2H5Br Ethyl bromide 1.525 1 2
C3H6 Cyclopropane 1.520 1 2
    1.520 1 3
    1.520 2 3
CH2CHCH3 Propene 1.511 1 2
    1.347 2 3
C2H6N+ aziridine, protonated 1.489 2 3
CH3CH2SH ethanethiol 1.532 1 2
CH3CHCH3 Isopropyl radical 1.505 1 2
    1.505 1 3
CH3CHCH3+ Isopropyl cation 1.452 1 3
    1.452 1 4
C3H7 n-Propyl radical 1.506 1 2
    1.539 2 3
C3H7+ cyclopropane, protonated 1.401 1 2
    1.739 1 3
    1.833 2 3
C3H8 Propane 1.537 1 2
    1.537 1 3
CH3CH2NH3+ ethylamine, protonated 1.526 2 3
C4 Carbon tetramer 1.305 1 2
    1.326 1 3
    1.326 2 4
C2N2 Cyanogen 1.407 1 2
C3O Tricarbon monoxide 1.286 1 2
C4H2 Diacetylene 1.397 1 2
    1.225 1 3
    1.225 2 4
HNCCNH Ethenediimine 1.327 1 2
C2H2O2 Ethanedial 1.529 1 2
C3H2O Propadienal 1.344 1 2
    1.330 2 3
CH2CF2 Ethene, 1,1-difluoro- 1.332 1 2
CHFCHClz (Z)-1-Chloro-2-fluoroethene 1.339 1 2
CHFCHCl (E)-1-chloro-2-fluoroethene 1.338 1 2
C2H2ClF 1-chloro-1-fluoroethylene 1.336 1 2
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 1.342 1 2
C3H3N+ acrylonitrile cation 1.402 1 3
    1.415 3 5
HOCH2CN cyanomethanol 1.492 1 2
C4H4 cyclobutadiene 1.582 1 2
    1.354 1 3
    1.354 2 4
    1.582 3 4
NH2CH2CN Aminoacetonitrile 1.495 2 3
NH2CCNH2 Diaminoacetylene 1.224 1 2
CH2CHCHO Acrolein 1.489 1 2
    1.349 2 3
CH3CHF2 Ethane, 1,1-difluoro- 1.511 1 2
C2H4F2 1,2-difluoroethane 1.513 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- 1.522 1 2
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1.523 1 2
CH2BrCH2Br Ethane, 1,2-dibromo- 1.520 1 2
CH2BrCH2Cl 1-bromo-2-chloroethane 1.522 1 2
C2H5CN ethyl cyanide 1.541 1 2
    1.483 2 3
CH3CHNOH Acetaldoxime 1.508 1 2
CH3COCH2 Acetonyl radical 1.474 1 3
    1.524 1 4
CH3C(OH)=NH Ethaninidic acid 1.510 1 2
CH3CSNH2 Ethanethioamide 1.518 1 3
CH2FCH2OH 2-fluoroethanol 1.518 1 2
CH2CHCH2F Allyl Fluoride 1.507 1 2
    1.345 2 3
CH2ClCH2OH 2-Chloroethanol 1.525 1 2
CH2CHCHCH2 1,3-Butadiene 1.486 1 2
    1.351 1 3
    1.351 2 4
CHCCH2CH3 1-Butyne 1.223 1 2
    1.482 2 3
    1.542 3 4
C4H6 1-Methylcyclopropene 1.527 2 3
    1.101 2 6
    2.280 3 6
    3.359 3 10
C4H6 Bicyclo[1.1.0]butane 1.508 1 2
    1.511 1 3
    1.511 2 3
    1.511 2 4
    1.511 1 4
H2NCHCHNH2 diaminoethylene 1.349 1 2
C3H6O 2-Propen-1-ol 1.508 1 2
    1.346 2 3
CH3CH2CHO Propanal 1.532 1 2
    1.517 2 3
C3H6O Oxetane 1.550 2 3
    1.550 2 4
C3H5OH Cyclopropanol 1.504 1 2
    1.515 1 3
    1.531 2 3
CH3CSCH3 Thioacetone 1.515 1 3
    1.515 1 4
CH2ClCH2OH2+ 2-chloroethanol, protonated 1.521 1 2
CH3CHCHCH2 methylallyl radical 1.394 1 2
    1.391 2 3
    1.507 3 4
HOCH2CH2NH2 monoethanolamine 1.530 2 3
CH3CHFCH3 2-Fluoropropane 1.524 1 4
    1.524 1 5
CH2FCH2CH3 1-Fluoropropane 1.523 1 2
    1.537 2 3
CH3CHClCH3 Propane, 2-chloro- 1.528 2 3
    1.528 2 4
CH2CHCH2CH3 1-Butene 1.542 1 2
    1.513 2 3
    1.347 3 4
C4H8 methylcyclopropane 1.520 1 2
    1.096 1 3
    1.518 1 4
C4H8 cyclobutane 1.561 1 3
    1.561 2 3
    1.561 2 4
    1.561 1 4
C3H7OH 1-Propanol 1.537 1 2
    1.528 2 3
CH3OC2H5 Ethane, methoxy- 1.524 3 4
NH2CH2CH2CH3 1-Propanamine 1.537 1 2
    1.539 2 3
CH3CH2CH2CH3 Butane 1.537 1 2
    1.537 1 3
    1.537 2 4
C3H7NH3+ n-propylamine, protonated 1.539 1 2
    1.529 2 3
C3O2 Carbon suboxide 1.290 1 2
    1.290 1 3
CHOCOOH oxo acetic acid 1.537 1 2
C3H2O2 Propiolic acid 1.468 1 2
    1.221 2 3
CHCl2CHO dichloroacetaldehyde 1.538 1 2
CH2ClCCCl 1,3-dichloropropyne 1.219 1 2
    1.470 2 3
CHCl2CCH 3,3-dichloropropyne 1.220 1 2
    1.467 2 3
C2H2N2O Furazan 1.434 4 5
C3H3N2- imidizolyl anion 1.402 4 5
C3H3N2 imidazolyl radical 1.465 4 5
C3H3NO Isoxazole 1.438 1 2
    1.366 1 3
C3H3NO Oxazole 1.366 4 5
C3H3NS Thiazole 1.374 3 5
CHF2CH2F Ethane, 1,1,2-trifluoro 1.519 1 2
CH3CBr3 1,1,1-tribromoethane 1.526 1 2
C5H4 pentatetraene 1.295 1 2
    1.295 1 3
    1.330 2 4
    1.330 3 5
C3H4N2 1H-Imidazole 1.382 3 5
C3H4N2 4H-Imidazole 1.510 4 5
C3H4N2 2H-Imidazole 1.467 4 5
C4H4N- pyrrolide anion 1.414 2 4
    1.414 3 5
    1.431 4 5
C4H4N pyrrolide radical 1.466 2 4
    1.376 4 5
    1.466 3 5
C3H4O2 Methyl glyoxal 1.538 1 2
    1.511 2 3
HOCH2COOH Hydroxyacetic acid 1.518 1 2
CH3COCCH 3-butyn-2-one 1.516 1 2
    1.480 2 4
    1.223 4 5
C2H4O3 1,2,3-trioxolane 1.559 4 5
HOCHCCHOH allenediol 1.326 1 2
    1.326 1 3
C4H4Se selenophene 1.375 2 4
    1.447 4 5
    1.375 3 5
C5H5 cyclopentadienyl radical 1.403 1 2
    1.478 2 3
    1.373 3 4
    1.478 4 5
    1.403 1 5
C5H5- cylopentadienyl anion 1.427 1 2
    1.427 2 3
    1.427 1 4
    1.427 4 5
    1.427 3 5
C4H5N Pyrrole 1.388 3 5
    1.438 5 6
    1.388 4 6
CH3OCH2CN Methoxyacetonitrile 1.496 3 4
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 1.349 1 2
    1.477 2 3
    1.349 3 4
C5H6 Propellane 1.529 1 2
    1.529 2 3
    2.258 3 4
    1.529 3 5
    1.529 1 5
    1.529 4 5
    1.599 2 5
C4H6N+ pyrrole, protonated 1.349 2 4
    1.483 4 5
    1.349 3 5
C4H6N+ pyrrole, beta-protonated 1.494 2 4
    1.351 3 5
    1.510 4 5
C4H6N+ pyrrole, alpha-protonated 1.502 2 4
    1.458 3 5
    1.362 4 5
CH3CH2COOH Propanoic Acid 1.516 1 2
    1.532 2 3
CH2CHOCHCH2 Vinyl ether 1.346 2 4
    1.342 3 5
HCOOC2H5 Ethyl formate 1.522 1 2
CH2CHSCHCH2 Divinyl sulfide 1.347 2 4
    1.348 3 5
CH2FCH2CH2F 1,3-difluoropropane 1.524 1 2
    1.524 1 3
C5H7 cyclopentenyl radical 1.384 1 2
    1.384 1 3
    1.528 2 4
    1.528 3 5
    1.554 4 5
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.487 2 3
    1.543 3 4
    1.543 3 5
CH3CH2CH2CN Butanenitrile 1.482 2 3
    1.543 3 4
    1.536 4 5
CH2ClCHCHCH3 2-Butene, 1-chloro- 1.502 1 2
    1.347 2 3
    1.510 3 4
C5H8 Bicyclo[1.1.1]pentane 1.566 1 2
    1.566 1 3
    1.566 1 4
    1.566 2 5
    1.566 3 5
    1.566 4 5
C5H8 1-pentyne 1.223 1 2
    1.480 2 3
    1.543 3 4
    1.536 4 5
C5H8 Ethenylcyclopropane 1.489 1 2
    1.348 2 3
    1.525 1 4
    1.525 1 5
    1.516 4 5
C4H10O 1-Butanol 1.526 1 2
    1.537 2 3
    1.537 3 4
C4H10O Methyl propyl ether 1.526 3 4
    1.537 4 5
C(CH3)3SH 2-Propanethiol, 2-methyl- 1.539 1 3
    1.538 1 4
    1.538 1 5
C4H9SH 1-Butanethiol 1.534 2 3
    1.538 3 4
    1.537 4 5
NH(C2H5)2 diethylamine 1.531 2 4
    1.531 3 5
C2O4-- oxalate anion 1.567 1 2
C4F2 difluorobutadiyne 1.398 1 2
    1.215 1 3
    1.215 2 4
CF2CCl2 difluorodichloroethylene 1.339 1 2
C2ClF3 Ethene, chlorotrifluoro- 1.336 1 2
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1.343 1 2
CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1.341 1 2
C2Br4 tetrabromoethene 1.353 1 2
C6H2 hexatriyne 1.228 1 2
    1.391 1 3
    1.391 2 4
    1.225 3 5
    1.225 4 6
C4H2N2 Fumaronitrile 1.353 1 2
    1.449 1 3
    1.449 2 4
C3H2O3 vinylene carbonate 1.341 5 6
CHF2CHF2 1,1,2,2-tetrafluoroethane 1.528 1 2
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1.532 1 2
CH2ClCCl3 1,1,1,2-tetrachloroethane 1.535 1 2
CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1.532 1 2
CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1.531 1 2
C4H3ClO Furan, 2-chloro 1.367 1 2
    1.451 2 3
    1.368 3 4
C2H4CO3 Ethylene carbonate 1.541 5 6
C2H4N2S2 Ethanedithioamide 1.540 1 2
C6H5- phenyl anion 1.436 1 2
    1.436 1 3
    1.416 2 4
    1.416 3 5
    1.412 4 6
    1.412 5 6
C6H6 Prismane 1.536 1 2
    1.536 1 3
    1.536 2 3
    1.568 1 4
    1.568 3 5
    1.536 4 5
    1.536 4 6
    1.536 5 6
    1.568 2 6
C6H6 Benzvalene 1.469 1 2
    1.537 1 3
    1.537 2 3
    1.537 2 4
    1.537 1 4
    1.521 3 5
    1.521 4 6
    1.353 5 6
C6H6 Hexa-1,5-diene-3-yne 1.228 1 2
    1.445 1 3
    1.445 2 4
    1.352 3 5
    1.352 4 6
C6H6 Trimethylenecycopropane 1.464 1 2
    1.464 1 3
    1.464 2 3
    1.345 1 4
    1.345 2 5
    1.345 3 6
C6H6 Dewar Benzene 1.587 1 2
    1.099 1 3
    1.099 2 4
    1.540 1 5
    1.540 1 6
C6H6 1,2,4,5-Hexatetraene 1.481 1 2
    1.329 1 3
    1.329 2 4
    1.324 3 5
    1.324 4 6
C5H6N+ Pyridinium 1.394 2 4
    1.394 3 5
    1.406 5 6
    1.406 4 6
C4H6O2 γ–Butyrolactone 1.529 1 2
    1.538 2 3
    1.540 3 4
C4H6O2 Crotonic Acid 1.488 1 2
    1.348 2 3
    1.507 3 4
C5H6O 2-methylfuran 1.371 2 4
    1.368 3 5
    1.451 4 5
    1.498 2 6
C5H6O Pentadienal 1.484 1 3
    1.355 3 4
    1.470 4 5
    1.352 5 6
C6H7+ benzene, protonated 1.480 1 2
    1.480 1 3
    1.379 2 4
    1.379 3 5
    1.422 4 6
    1.422 5 6
C3H7ONO Propyl nitrite 1.537 1 2
    1.527 2 3
C5H8O Cyclopentanone 1.537 2 3
    1.537 2 4
    1.544 3 5
    1.544 4 6
    1.551 5 6
C4H8O2 Ethyl acetate 1.514 1 2
    1.523 5 6
C5H8O Methyl cyclopropyl ketone 1.520 2 3
    1.502 2 4
    1.529 4 5
    1.529 4 6
    1.505 5 6
C4H8O2 Butanoic acid 1.514 1 2
    1.545 2 3
    1.536 3 4
C6H10 1,5-Hexadiene 1.547 1 2
    1.512 1 3
    1.512 2 4
    1.347 3 5
    1.347 4 6
C6H10 3-Hexyne 1.224 1 2
    1.482 1 3
    1.482 2 4
    1.542 3 5
    1.542 4 6
C5H10O 2-methylbutyraldehyde 1.523 1 2
    1.548 2 3
    1.537 3 4
    1.534 2 5
C5H10O 3-Pentanone 1.527 2 3
    1.527 2 4
    1.532 3 5
    1.532 4 6
C6H12 2,3-dimethylbut-1-ene 1.350 1 2
    1.526 2 3
    1.518 2 4
    1.544 3 5
    1.544 3 6
C6H12 hex-1-ene 1.347 1 2
    1.513 2 3
    1.542 3 4
    1.537 4 5
    1.537 5 6
C6H12 (Z)-hex-3-ene 1.351 1 2
    1.515 1 3
    1.515 2 4
    1.543 3 5
    1.543 4 6
F2CCCF2 tetrafluoroallene 1.310 1 2
    1.310 1 3
CF3COO- trifluoro acetate anion 1.576 1 2
CH(CN)3 tricyanomethane 1.489 1 3
    1.489 1 4
    1.489 1 5
HN=C=C(CN)2 Dicyanoketenimine 1.346 1 2
    1.447 1 4
    1.447 1 5
CF3CHF2 pentafluoroethane 1.536 1 2
C6H6O 2,5-Cyclohexadienone 1.492 1 3
    1.492 1 4
    1.508 2 5
    1.352 3 5
    1.508 2 6
    1.352 4 6
C7H7+ cycloheptatrienyl cation 1.407 1 2
    1.407 2 3
    1.407 3 4
    1.407 4 5
    1.407 5 6
    1.407 6 7
    1.407 1 7
HO2CCHNH2CH2OH Serine 1.536 1 4
    1.538 4 5
C5H8O2 Acetylacetone 1.537 1 2
    1.537 1 3
    1.517 2 4
    1.517 3 5
C6H12O Oxepane 1.542 2 3
    1.544 3 4
    1.544 4 5
    1.540 5 6
    1.534 6 7
C7H14 cycloheptane 1.546 1 2
    1.546 1 3
    1.546 2 4
    1.546 3 5
    1.544 4 6
    1.544 5 7
    1.541 6 7
C4F4 tetrafluorcyclobutadiene 1.550 1 2
    1.348 2 3
    1.550 3 4
    1.348 1 4
C2Cl6 hexachloroethane 1.579 1 2
C6H4Cl2 1,2-dichlorobenzene 1.407 1 2
    1.405 1 3
    1.405 2 4
    1.402 3 5
    1.406 5 6
    1.402 4 6
C6H4Cl2 1,4-dichlorobenzene 1.402 1 3
    1.402 1 4
    1.402 2 5
    1.404 4 5
    1.402 2 6
    1.404 3 6
C6H4Cl2 1,3-dichlorobenzene 1.405 1 2
    1.405 1 3
    1.403 2 4
    1.403 3 5
    1.403 5 6
    1.403 4 6
C6H5NO nitrosobenzene 1.408 1 2
    1.401 2 3
    1.411 3 4
    1.404 4 5
    1.406 5 6
    1.402 1 6
C6H5CHO benzaldehyde 1.410 1 2
    1.401 2 3
    1.410 3 4
    1.405 4 5
    1.406 5 6
    1.406 1 6
    1.496 1 7
C5H9NO2 Proline 1.554 1 2
    1.561 2 3
    1.544 3 4
    1.541 1 6
C4F6 perfluorobutadiene 1.339 1 2
    1.463 2 3
    1.339 3 4
C10H8 Azulene 1.407 1 3
    1.407 1 4
    1.407 3 5
    1.407 4 6
    1.401 5 7
    1.401 6 8
    1.506 7 8
    1.415 7 9
    1.415 2 9
    1.415 2 10
    1.415 8 10