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Compare Calculated Bonds for C-C

17 01 10 14 40

CCSD(T)/aug-cc-pVTZ

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


Values greater than 1.80 are in the 1.80 bin. Values less than 1.20 are in the 1.20 bin.

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1.20 1.25 1.30 1.35 1.40 1.45 1.50 1.55 1.60 1.65 1.70 1.75 1.80
bond lengths (Å)

Summary: (Å)
Average bond length Standard deviation
1.390 0.143

  Species Name Bond Length (Å)
Lowest value HCCF Fluoroacetylene 1.203
Highest value HCNCH2+ 2H-Azirine cation 1.705

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
C2 Carbon diatomic 1.251 1 2
C2+ carbon diatomic cation 1.412 1 2
C2H- Ethynyl anion 1.255 1 2
C2H Ethynyl radical 1.212 1 2
C2H+ Ethynyl cation 1.260 1 2
C2H2 Acetylene 1.210 1 2
C2H2+ acetylene cation 1.255 1 2
CCH2 vinylidene 1.307 1 2
C2H3- vinyl anion 1.366 1 2
C2H3 vinyl 1.315 1 2
C2H3+ vinyl cation 1.230 2 3
C2H4- Ethylene anion 1.340 1 2
C2H4 Ethylene 1.338 1 2
C2H4+ Ethylene cation 1.406 1 2
C2H5- Ethyl anion 1.539 1 2
C2H5+ Ethyl cation 1.385 2 3
C2H6 Ethane 1.529 1 2
C2H6+ ethane cation 1.435 1 2
C3 carbon trimer 1.302 1 2
    1.302 1 3
SiC2 Silicon dicarbide 1.280 2 3
CCO Dicarbon monoxide 1.372 1 2
HCCN cyanomethylene 1.329 1 2
HCCO ketenyl radical 1.309 1 2
HCCF Fluoroacetylene 1.203 1 2
HCCCl Chloroacetylene 1.210 1 2
HCCBr bromoacetylene 1.211 1 2
C2H2O Oxirene 1.275 2 3
CH2CO Ketene 1.319 1 2
CH2CS Thioketene 1.317 1 2
C3H3- Propargyl anion 1.361 1 2
    1.288 2 3
C3H3+ Propargyl cation 1.353 1 2
    1.235 2 3
C3H3 cyclopropenyl radical 1.468 1 3
    1.468 1 4
    1.320 3 4
CH3CN- acetonitrile anion 1.469 1 2
CH3CN Acetonitrile 1.466 1 2
CH3CN+ Acetonitrile cation 1.413 1 2
CHNCH2 2H-Azirine 1.444 2 3
HCNCH2+ 2H-Azirine cation 1.705 2 3
CHNHCH 1H-Azirine 1.284 2 3
HCCNH2 Ethynamine 1.212 1 2
CH2COH+ ketene, protonated 1.285 1 2
CH2CHF Ethene, fluoro- 1.329 1 2
CH3CCH propyne 1.466 1 2
    1.212 2 3
CH2CCH2 allene 1.314 1 2
    1.314 1 3
C3H4 cyclopropene 1.515 1 2
    1.515 1 3
    1.301 2 3
CH2CHNH vinylazine 1.405 1 2
CH3CHO Acetaldehyde 1.505 1 2
CH3CHO+ acetaldehyde cation 1.518 1 2
C2H4O Ethylene oxide 1.468 2 3
C2H4O+ ethylene oxide cation 1.465 2 3
C2H4S Thiirane 1.486 2 3
C3H5 Allyl radical 1.388 1 3
    1.388 1 4
C3H5+ Allyl cation 1.384 1 3
    1.384 1 4
CH3CHCH 1-propenyl radical 1.317 1 2
    1.508 1 3
CH3CHNH ethanimine 1.505 1 2
CH3CH2O Ethoxy radical 1.522 1 2
CH3CHOH+ acetaldehyde, protonated 1.456 1 2
C2H5Br Ethyl bromide 1.517 1 2
C3H6 Cyclopropane 1.511 1 2
    1.511 1 3
    1.511 2 3
CH2CHCH3 Propene 1.502 1 2
    1.339 2 3
CH3CH2SH ethanethiol 1.525 1 2
CH3CHCH3+ Isopropyl cation 1.441 1 3
    1.441 1 4
CH3CH2NH3+ ethylamine, protonated 1.517 2 3
C4 Carbon tetramer 1.296 1 2
    1.317 1 3
    1.317 2 4
C2N2 Cyanogen 1.390 1 2
C3O Tricarbon monoxide 1.280 1 2
C4H2 Diacetylene 1.379 1 2
    1.215 1 3
    1.215 2 4
HNCCNH Ethenediimine 1.317 1 2
C2H2O2 Ethanedial 1.521 1 2
C3H2O Propadienal 1.337 1 2
    1.315 2 3
CHFCHClz (Z)-1-Chloro-2-fluoroethene 1.332 1 2
C2H2ClF 1-chloro-1-fluoroethylene 1.329 1 2
C3H3N+ acrylonitrile cation 1.392 1 3
    1.406 3 5
HOCH2CN cyanomethanol 1.481 1 2
C4H4 cyclobutadiene 1.572 1 2
    1.348 1 3
    1.348 2 4
    1.572 3 4
NH2CH2CN Aminoacetonitrile 1.483 2 3
NH2CCNH2 Diaminoacetylene 1.212 1 2
CH2CHCHO Acrolein 1.477 1 2
    1.342 2 3
CH3CHF2 Ethane, 1,1-difluoro- 1.504 1 2
C2H4F2 1,2-difluoroethane 1.505 1 2
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1.515 1 2
CH2BrCH2Br Ethane, 1,2-dibromo- 1.510 1 2
CH2BrCH2Cl 1-bromo-2-chloroethane 1.513 1 2
C2H5CN ethyl cyanide 1.534 1 2
    1.470 2 3
CH3CHNOH Acetaldoxime 1.499 1 2
CH2FCH2OH 2-fluoroethanol 1.510 1 2
CH2CHCH2F Allyl Fluoride 1.498 1 2
    1.337 2 3
C4H6 Bicyclo[1.1.0]butane 1.501 1 2
    1.501 1 3
    1.501 1 4
    1.501 2 3
    1.501 2 4
H2NCHCHNH2 diaminoethylene 1.341 1 2
CH2ClCH2OH2+ 2-chloroethanol, protonated 1.511 1 2
C4H8 cyclobutane 1.553 1 3
    1.553 1 4
    1.553 2 3
    1.553 2 4
C3O2 Carbon suboxide 1.279 1 2
    1.279 1 3
CH2ClCCCl 1,3-dichloropropyne 1.211 1 2
    1.457 2 3
C3H3N2- imidizolyl anion 1.392 4 5
CHF2CH2F Ethane, 1,1,2-trifluoro 1.514 1 2
C5H4 pentatetraene 1.284 1 2
    1.284 1 3
    1.322 2 4
    1.322 3 5
C3H4N2 1H-Imidazole 1.373 3 5
C4H4N- pyrrolide anion 1.405 2 4
    1.405 3 5
    1.423 4 5
C4H4N pyrrolide radical 1.461 2 4
    1.461 3 5
    1.365 4 5
CH3COCCH 3-butyn-2-one 1.509 1 2
    1.466 2 4
    1.213 4 5
C4H5N Pyrrole 1.380 3 5
    1.380 4 6
    1.429 5 6
C4H6N+ pyrrole, protonated 1.341 2 4
    1.341 3 5
    1.471 4 5
CH2FCH2CH2F 1,3-difluoropropane 1.516 1 2
    1.516 1 3
CH2ClCHCHCH3 2-Butene, 1-chloro- 1.501 1 2
    1.337 2 3
    1.502 3 4
C5H8 Bicyclo[1.1.1]pentane 1.558 1 2
    1.558 1 3
    1.558 1 4
    1.558 2 5
    1.558 3 5
    1.558 4 5
C4F2 difluorobutadiyne 1.381 1 2
    1.206 1 3
    1.206 2 4
CF2CCl2 difluorodichloroethylene 1.334 1 2
C2ClF3 Ethene, chlorotrifluoro- 1.332 1 2
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1.337 1 2
CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1.336 1 2
C6H2 hexatriyne 1.222 1 2
    1.373 1 3
    1.373 2 4
    1.217 3 5
    1.217 4 6
C4H2N2 Fumaronitrile 1.347 1 2
    1.434 1 3
    1.434 2 4
C2H4CO3 Ethylene carbonate 1.549 5 6
C6H6 Benzene 1.398 1 2
    1.398 1 6
    1.398 2 3
    1.398 3 4
    1.398 4 5
    1.398 5 6
C6H6 Trimethylenecycopropane 1.450 1 2
    1.450 1 3
    1.339 1 4
    1.450 2 3
    1.339 2 5
    1.339 3 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