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Compare Calculated Bonds for C-C

17 01 10 14 40

PBEPBEultrafine/aug-cc-pVTZ

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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histogram chart 50 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
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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
1.445 0.144

  Species Name Bond Length (Å)
Lowest value C4H8 methylcyclopropane 1.092
Highest value C4H6 1-Methylcyclopropene 3.335

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
C2 Carbon diatomic 1.255 1 2
C2+ carbon diatomic cation 1.419 1 2
C2H- Ethynyl anion 1.251 1 2
C2H Ethynyl radical 1.211 1 2
HCCH- acetylene anion 1.208 1 2
C2H2 Acetylene 1.207 1 2
C2H2+ acetylene cation 1.255 1 2
H2CC- vinylidene anion 1.337 1 2
C2H3- vinyl anion 1.355 1 2
C2H3 vinyl 1.308 1 2
C2H3+ vinyl cation 1.229 2 3
C2H4- Ethylene anion 1.334 1 2
C2H4 Ethylene 1.333 1 2
C2H4+ Ethylene cation 1.382 1 2
C2H5- Ethyl anion 1.515 1 2
C2H5 Ethyl radical 1.483 1 2
C2H6 Ethane 1.528 1 2
C3 carbon trimer 1.302 1 2
    1.302 1 3
SiC2 Silicon dicarbide 1.274 2 3
CCO Dicarbon monoxide 1.370 1 2
HCCN cyanomethylene 1.304 1 2
HCCO ketenyl radical 1.301 1 2
HCCF Fluoroacetylene 1.204 1 2
HCCCl Chloroacetylene 1.210 1 2
HCCBr bromoacetylene 1.211 1 2
C2H2O Oxirene 1.272 2 3
CH2CO Ketene 1.315 1 2
CH2CS Thioketene 1.312 1 2
C3H3 cyclopropenyl radical 1.462 1 3
    1.462 1 4
    1.318 3 4
CH3CN- acetonitrile anion 1.456 1 2
CH3CN Acetonitrile 1.454 1 2
CHNCH2 2H-Azirine 1.443 2 3
HCNCH2+ 2H-Azirine cation 1.714 2 3
CHNHCH 1H-Azirine 1.280 2 3
H2CCNH Ethenimine 1.314 1 2
HCCNH2 Ethynamine 1.213 1 2
CH2COH+ ketene, protonated 1.277 1 2
CH2CHF Ethene, fluoro- 1.327 1 2
CH3CCH propyne 1.453 1 2
    1.211 2 3
CH2CCH2 allene 1.308 1 2
    1.308 1 3
C3H4 cyclopropene 1.511 1 2
    1.511 1 3
    1.298 2 3
CH3CHN methylmethaniminyl radical 1.513 1 2
CH2CHNH vinylazine 1.401 1 2
CH3CHO Acetaldehyde 1.502 1 2
CH3CHO+ acetaldehyde cation 1.511 1 2
C2H4O Ethylene oxide 1.469 2 3
C2H4O+ ethylene oxide cation 1.473 2 3
C2H4S Thiirane 1.486 2 3
CH2CHSH Ethenethiol 1.338 1 2
CH3CHS Thioacetaldehyde 1.488 1 2
CH2CH2Cl 2-chloroethyl radical 1.454 1 2
CHClCH3 1-chloroethyl radical 1.478 1 2
C3H5 Allyl radical 1.386 1 3
    1.386 1 4
CH3CHCH 1-propenyl radical 1.312 1 2
    1.504 1 3
CH3CHNH ethanimine 1.501 1 2
CH3CHOH 1-hydroxy-ethyl radical 1.479 1 2
CH3CHOH+ acetaldehyde, protonated 1.442 1 2
C2H5Br Ethyl bromide 1.513 1 2
C3H6 Cyclopropane 1.509 1 2
    1.509 1 3
    1.509 2 3
CH2CHCH3 Propene 1.497 1 2
    1.336 2 3
C2H6N+ aziridine, protonated 1.480 2 3
CH3CH2OH Ethanol 1.516 1 2
CH3CH2SH ethanethiol 1.522 1 2
CH3CHCH3 Isopropyl radical 1.486 1 2
    1.486 1 3
CH3CHCH3+ Isopropyl cation 1.433 1 3
    1.433 1 4
C3H7 n-Propyl radical 1.485 1 2
    1.531 2 3
C3H7+ cyclopropane, protonated 1.404 1 2
    1.675 1 3
    1.789 2 3
C3H8 Propane 1.529 1 2
    1.529 1 3
CH3CH2NH3+ ethylamine, protonated 1.514 2 3
C4 Carbon tetramer 1.296 1 2
    1.319 1 3
    1.319 2 4
C2N2 Cyanogen 1.374 1 2
C3O Tricarbon monoxide 1.280 1 2
C4H2 Diacetylene 1.361 1 2
    1.217 1 3
    1.217 2 4
HNCCNH Ethenediimine 1.309 1 2
C2H2O2 Ethanedial 1.529 1 2
C3H2O Propadienal 1.330 1 2
    1.302 2 3
CHFCHClz (Z)-1-Chloro-2-fluoroethene 1.333 1 2
CHFCHCl (E)-1-chloro-2-fluoroethene 1.332 1 2
C2H2ClF 1-chloro-1-fluoroethylene 1.328 1 2
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 1.333 1 2
C3H3N+ acrylonitrile cation 1.390 1 3
    1.403 3 5
HOCH2CN cyanomethanol 1.470 1 2
C2H3NO Nitrosoethylene 1.341 1 2
C4H4 cyclobutadiene 1.578 1 2
    1.339 1 3
    1.339 2 4
    1.578 3 4
NH2CH2CN Aminoacetonitrile 1.474 2 3
NH2CCNH2 Diaminoacetylene 1.216 1 2
CH2CHCHO Acrolein 1.472 1 2
    1.341 2 3
CH3CHF2 Ethane, 1,1-difluoro- 1.505 1 2
C2H4F2 1,2-difluoroethane 1.505 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- 1.510 1 2
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1.517 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
    1.460 2 3
CH3CHNOH Acetaldoxime 1.494 1 2
CH3COCH2 Acetonyl radical 1.441 1 3
    1.518 1 4
CH3C(OH)=NH Ethaninidic acid 1.502 1 2
CH3CSNH2 Ethanethioamide 1.508 1 3
CH2FCH2OH 2-fluoroethanol 1.511 1 2
CH2CHCH2F Allyl Fluoride 1.493 1 2
    1.334 2 3
CH2ClCH2OH 2-Chloroethanol 1.519 1 2
CH2CHCHCH2 1,3-Butadiene 1.465 1 2
    1.342 1 3
    1.342 2 4
CHCCH2CH3 1-Butyne 1.212 1 2
    1.457 2 3
    1.538 3 4
C4H6 1-Methylcyclopropene 1.513 2 3
    1.099 2 6
    2.267 3 6
    3.335 3 10
C4H6 Bicyclo[1.1.0]butane 1.495 1 2
    1.500 1 3
    1.500 1 4
    1.500 2 3
    1.500 2 4
H2NCHCHNH2 diaminoethylene 1.345 1 2
CH3COCH3- acetone anion 1.514 1 3
    1.514 1 4
CH3COCH3 Acetone 1.516 1 3
    1.516 1 4
C3H6O 2-Propen-1-ol 1.495 1 2
    1.335 2 3
CH3CH2CHO Propanal 1.523 1 2
    1.507 2 3
C3H6O Oxetane 1.540 2 3
    1.540 2 4
C3H5OH Cyclopropanol 1.495 1 2
    1.508 1 3
    1.519 2 3
C3H6O Acetone enol 1.495 1 2
    1.342 2 3
CH3CSCH3 Thioacetone 1.501 1 3
    1.501 1 4
CH2ClCH2OH2+ 2-chloroethanol, protonated 1.507 1 2
CH3CHCHCH2 methylallyl radical 1.385 1 2
    1.389 2 3
    1.489 3 4
HOCH2CH2NH2 monoethanolamine 1.527 2 3
CH3CHFCH3 2-Fluoropropane 1.516 1 4
    1.516 1 5
CH2FCH2CH3 1-Fluoropropane 1.516 1 2
    1.529 2 3
CH3CHClCH3 Propane, 2-chloro- 1.518 2 3
    1.518 2 4
CH2CHCH2CH3 1-Butene 1.536 1 2
    1.500 2 3
    1.336 3 4
C4H8 methylcyclopropane 1.510 1 2
    1.092 1 3
    1.509 1 4
C4H8 cyclobutane 1.552 1 3
    1.552 1 4
    1.552 2 3
    1.552 2 4
C3H7OH 1-Propanol 1.529 1 2
    1.521 2 3
CH3OC2H5 Ethane, methoxy- 1.516 3 4
NH2CH2CH2CH3 1-Propanamine 1.529 1 2
    1.535 2 3
CH3CH2CH2CH3 Butane 1.531 1 2
    1.529 1 3
    1.529 2 4
C3H7NH3+ n-propylamine, protonated 1.532 1 2
    1.520 2 3
C3O2 Carbon suboxide 1.279 1 2
    1.279 1 3
C3H2O2 Propiolic acid 1.444 1 2
    1.210 2 3
CHCl2CHO dichloroacetaldehyde 1.534 1 2
CH2ClCCCl 1,3-dichloropropyne 1.213 1 2
    1.440 2 3
CHCl2CCH 3,3-dichloropropyne 1.210 1 2
    1.438 2 3
C3H3N2- imidizolyl anion 1.396 4 5
C3H3N2 imidazolyl radical 1.475 4 5
C3H3NO Isoxazole 1.422 1 2
    1.363 1 3
C3H3NO Oxazole 1.360 4 5
C3H3NS Thiazole 1.372 3 5
CHF2CH2F Ethane, 1,1,2-trifluoro 1.519 1 2
CH3CBr3 1,1,1-tribromoethane 1.513 1 2
C5H4 pentatetraene 1.280 1 2
    1.280 1 3
    1.316 2 4
    1.316 3 5
C3H4N2 1H-Imidazole 1.377 3 5
C3H4N2 4H-Imidazole 1.496 4 5
C3H4N2 2H-Imidazole 1.455 4 5
C4H4N- pyrrolide anion 1.407 2 4
    1.407 3 5
    1.422 4 5
C4H4N pyrrolide radical 1.460 2 4
    1.460 3 5
    1.366 4 5
C3H4O2 Methyl glyoxal 1.543 1 2
    1.500 2 3
C4H4O Furan 1.365 2 4
    1.365 3 5
    1.433 4 5
CH3COCCH 3-butyn-2-one 1.510 1 2
    1.456 2 4
    1.213 4 5
C2H4O3 1,2,3-trioxolane 1.560 4 5
HOCHCCHOH allenediol 1.315 1 2
    1.315 1 3
C4H4Se selenophene 1.369 2 4
    1.369 3 5
    1.428 4 5
C4H5N Pyrrole 1.383 3 5
    1.383 4 6
    1.424 5 6
CH3OCH2CN Methoxyacetonitrile 1.475 3 4
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 1.343 1 2
    1.455 2 3
    1.341 3 4
C5H6 Propellane 1.521 1 2
    1.521 1 5
    1.521 2 3
    1.579 2 5
    2.251 3 4
    1.521 3 5
    1.521 4 5
C4H6N+ pyrrole, protonated 1.341 2 4
    1.341 3 5
    1.464 4 5
C4H6N+ pyrrole, beta-protonated 1.475 2 4
    1.347 3 5
    1.493 4 5
C4H6N+ pyrrole, alpha-protonated 1.483 2 4
    1.433 3 5
    1.362 4 5
CH3CH2COOH Propanoic Acid 1.511 1 2
    1.524 2 3
HCOOC2H5 Ethyl formate 1.513 1 2
CH2CHSCHCH2 Divinyl sulfide 1.338 2 4
    1.340 3 5
CH2FCH2CH2F 1,3-difluoropropane 1.517 1 2
    1.517 1 3
CH3CCl2CH3 Propane, 2,2-dichloro- 1.517 1 4
    1.517 1 5
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.466 2 3
    1.539 3 4
    1.539 3 5
CH3CH2CH2CN Butanenitrile 1.458 2 3
    1.541 3 4
    1.527 4 5
CH2ClCHCHCH3 2-Butene, 1-chloro- 1.484 1 2
    1.340 2 3
    1.494 3 4
C5H8 Bicyclo[1.1.1]pentane 1.557 1 2
    1.557 1 3
    1.557 1 4
    1.557 2 5
    1.557 3 5
    1.557 4 5
C5H8 Ethenylcyclopropane 1.471 1 2
    1.521 1 4
    1.521 1 5
    1.339 2 3
    1.500 4 5
C4H10O 1-Butanol 1.520 1 2
    1.530 2 3
    1.529 3 4
C4H10O Methyl propyl ether 1.520 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 1.526 2 3
    1.532 3 4
    1.529 4 5
NH(C2H5)2 diethylamine 1.524 2 4
    1.524 3 5
C4F2 difluorobutadiyne 1.362 1 2
    1.212 1 3
    1.212 2 4
CF2CCl2 difluorodichloroethylene 1.340 1 2
ClCOClCO Oxalyl chloride 1.560 1 2
C2ClF3 Ethene, chlorotrifluoro- 1.337 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 1.349 1 2
C6H2 hexatriyne 1.231 1 2
    1.350 1 3
    1.350 2 4
    1.221 3 5
    1.221 4 6
C4H2N2 Fumaronitrile 1.352 1 2
    1.418 1 3
    1.418 2 4
C2H2O4 Oxalic Acid 1.547 1 2
C3H2O3 vinylene carbonate 1.336 5 6
CHF2CHF2 1,1,2,2-tetrafluoroethane 1.534 1 2
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1.534 1 2
CH2ClCCl3 1,1,1,2-tetrachloroethane 1.529 1 2
CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1.534 1 2
CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1.532 1 2
C2H4CO3 Ethylene carbonate 1.538 5 6
C2H4N2S2 Ethanedithioamide 1.529 1 2
C6H5- phenyl anion 1.418 1 2
    1.418 1 3
    1.405 2 4
    1.405 3 5
    1.401 4 6
    1.401 5 6
C6H6 Benzene 1.397 1 2
    1.397 1 6
    1.397 2 3
    1.397 3 4
    1.397 4 5
    1.397 5 6
C6H6 Prismane 1.525 1 2
    1.525 1 3
    1.559 1 4
    1.525 2 3
    1.559 2 6
    1.559 3 5
    1.525 4 5
    1.525 4 6
    1.525 5 6
C6H6 Benzvalene 1.451 1 2
    1.530 1 3
    1.530 1 4
    1.530 2 3
    1.530 2 4
    1.507 3 5
    1.507 4 6
    1.343 5 6
C6H6 Hexa-1,5-diene-3-yne 1.223 1 2
    1.412 1 3
    1.412 2 4
    1.348 3 5
    1.348 4 6
C6H6 Trimethylenecycopropane 1.442 1 2
    1.442 1 3
    1.340 1 4
    1.442 2 3
    1.340 2 5
    1.340 3 6
C6H6 Dewar Benzene 1.577 1 2
    1.097 1 3
    1.528 1 5
    1.528 1 6
    1.097 2 4
C6H6 1,2,4,5-Hexatetraene 1.462 1 2
    1.319 1 3
    1.319 2 4
    1.307 3 5
    1.307 4 6
C5H6N+ Pyridinium 1.385 2 4
    1.385 3 5
    1.399 4 6
    1.399 5 6
C4H6O2 γ–Butyrolactone 1.524 1 2
    1.529 2 3
    1.534 3 4
C5H6O Pentadienal 1.461 1 3
    1.355 3 4
    1.443 4 5
    1.347 5 6
C6H7+ benzene, protonated 1.472 1 2
    1.472 1 3
    1.372 2 4
    1.372 3 5
    1.413 4 6
    1.413 5 6
C4H7NO Ethoxyacetonitrile 1.514 1 2
    1.463 4 5
C5H8O Cyclopentanone 1.531 2 3
    1.531 2 4
    1.534 3 5
    1.534 4 6
    1.545 5 6
C4H8O2 Ethyl acetate 1.508 1 2
    1.514 5 6
C4H8O2 Butanoic acid 1.510 1 2
    1.526 2 3
    1.528 3 4
C6H10 1,5-Hexadiene 1.546 1 2
    1.499 1 3
    1.499 2 4
    1.336 3 5
    1.336 4 6
C6H10 3-Hexyne 1.215 1 2
    1.459 1 3
    1.459 2 4
    1.538 3 5
    1.538 4 6
C5H10O 2-methylbutyraldehyde 1.515 1 2
    1.545 2 3
    1.525 2 5
    1.529 3 4
C5H10O 3-Pentanone 1.524 2 3
    1.524 2 4
    1.524 3 5
    1.524 4 6
C6H12 2,3-dimethylbut-1-ene 1.340 1 2
    1.520 2 3
    1.506 2 4
    1.538 3 5
    1.538 3 6
C6H12 hex-1-ene 1.336 1 2
    1.499 2 3
    1.538 3 4
    1.531 4 5
    1.529 5 6
C6H12 (Z)-hex-3-ene 1.342 1 2
    1.501 1 3
    1.501 2 4
    1.536 3 5
    1.536 4 6
C6H12 (E)-hex-3-ene 1.339 1 2
    1.500 1 3
    1.500 2 4
    1.536 3 5
    1.536 4 6
F2CCCF2 tetrafluoroallene 1.301 1 2
    1.301 1 3
CF3COO- trifluoro acetate anion 1.594 1 2
CH(CN)3 tricyanomethane 1.475 1 3
    1.475 1 4
    1.475 1 5
HN=C=C(CN)2 Dicyanoketenimine 1.346 1 2
    1.426 1 4
    1.426 1 5
CF3CHF2 pentafluoroethane 1.548 1 2
C5H4O2 furfural 1.373 2 3
    1.419 3 5
    1.379 4 5
    1.452 4 6
C6H6O 2,5-Cyclohexadienone 1.477 1 3
    1.477 1 4
    1.491 2 5
    1.491 2 6
    1.346 3 5
    1.346 4 6
C7H7+ cycloheptatrienyl cation 1.399 1 2
    1.399 1 7
    1.399 2 3
    1.399 3 4
    1.399 4 5
    1.399 5 6
    1.399 6 7
C5H8O2 Acetylacetone 1.536 1 2
    1.536 1 3
    1.508 2 4
    1.508 3 5
C7H10 Norbornene 1.545 1 2
    1.545 1 3
    1.518 2 4
    1.567 2 6
    1.518 3 5
    1.567 3 7
    1.345 4 5
    1.557 6 7
C6H12O Oxepane 1.537 2 3
    1.536 3 4
    1.537 4 5
    1.532 5 6
    1.529 6 7
C7H14 cycloheptane 1.540 1 2
    1.540 1 3
    1.537 2 4
    1.537 3 5
    1.536 4 6
    1.536 5 7
    1.533 6 7
C4F4 tetrafluorcyclobutadiene 1.541 1 2
    1.345 1 4
    1.345 2 3
    1.541 3 4
C2Cl6 hexachloroethane 1.590 1 2
C6H4F2 1,4-difluorobenzene 1.391 1 3
    1.391 1 4
    1.391 2 5
    1.391 2 6
    1.397 3 6
    1.397 4 5
C6H4Cl2 1,2-dichlorobenzene 1.403 1 2
    1.398 1 3
    1.398 2 4
    1.394 3 5
    1.394 4 6
    1.396 5 6
C6H4Cl2 1,4-dichlorobenzene 1.395 1 3
    1.395 1 4
    1.395 2 5
    1.395 2 6
    1.395 3 6
    1.395 4 5
C6H4Cl2 1,3-dichlorobenzene 1.396 1 2
    1.396 1 3
    1.395 2 4
    1.395 3 5
    1.395 4 6
    1.395 5 6
C6H5NO nitrosobenzene 1.403 1 2
    1.400 1 6
    1.389 2 3
    1.404 3 4
    1.398 4 5
    1.394 5 6
C8H6 Calicene 1.357 1 2
    1.456 1 5
    1.456 1 6
    1.429 2 3
    1.429 2 4
    1.331 3 4
    1.372 5 7
    1.372 6 8
    1.453 7 8
C6H5CHO benzaldehyde 1.405 1 2
    1.402 1 6
    1.480 1 7
    1.391 2 3
    1.401 3 4
    1.397 4 5
    1.395 5 6
C8H8 cubane 1.571 1 2
    1.571 1 3
    1.571 1 5
    1.571 2 4
    1.571 2 6
    1.571 3 4
    1.571 3 7
    1.571 4 8
    1.571 5 6
    1.571 5 7
    1.571 6 8
    1.571 7 8
C5H9NO2 Proline 1.547 1 2
    1.543 1 6
    1.553 2 3
    1.537 3 4
C(CN)4 tetracyanomethane 1.486 1 2
    1.486 1 3
    1.486 1 4
    1.486 1 5
C3F6 hexafluoropropene 1.340 1 2
    1.502 2 3
C9H12 n-propyl benzene 1.397 1 2
    1.403 1 6
    1.398 2 3
    1.398 3 4
    1.397 4 5
    1.403 5 6
    1.512 6 7
    1.539 7 8
    1.531 8 9
C10H8 naphthalene 1.379 1 2
    1.420 1 9
    1.416 2 3
    1.379 3 4
    1.420 4 10
    1.379 5 6
    1.420 5 10
    1.416 6 7
    1.379 7 8
    1.420 8 9
    1.437 9 10
C10H8 Azulene 1.399 1 3
    1.399 1 4
    1.407 2 9
    1.407 2 10
    1.400 3 5
    1.400 4 6
    1.393 5 7
    1.393 6 8
    1.499 7 8
    1.408 7 9
    1.408 8 10
C10H22 Decane 1.530 1 2
    1.530 1 3
    1.530 2 4
    1.530 3 5
    1.530 4 6
    1.531 5 7
    1.531 6 8
    1.529 7 9
    1.529 8 10
C12H8 biphenylene 1.507 1 2
    1.426 1 3
    1.376 1 5
    1.426 2 4
    1.376 2 9
    1.507 3 4
    1.376 3 8
    1.376 4 12
    1.420 5 6
    1.392 6 7
    1.420 7 8
    1.420 9 10
    1.392 10 11
    1.420 11 12