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Compare Calculated Bonds for C-C

17 01 10 14 40

B2PLYP=FULLultrafine/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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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
1.442 0.207

  Species Name Bond Length (Å)
Lowest value C6H6 Dewar Benzene 1.085
Highest value C4H6 1-Methylcyclopropene 3.315

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
C2H2 Acetylene 1.201 1 2
C2H2+ acetylene cation 1.245 1 2
C2H3+ vinyl cation 1.253 2 3
C2H4 Ethylene 1.326 1 2
C2H6 Ethane 1.524 1 2
SiC2 Silicon dicarbide 1.268 2 3
HCCO ketenyl radical 1.293 1 2
HCCF Fluoroacetylene 1.195 1 2
C2H2O Oxirene 1.263 2 3
CH2CO Ketene 1.309 1 2
CH2CO+ Ketene cation 1.381 1 2
CH2CS Thioketene 1.307 1 2
CH3CN- acetonitrile anion 1.561 1 2
CH3CN Acetonitrile 1.455 1 2
CH2CHF Ethene, fluoro- 1.319 1 2
CH2CHF+ fluoroethene cation 1.404 1 2
C2H3Cl Ethene, chloro- 1.322 1 2
CH3CCH propyne 1.456 1 2
    1.203 2 3
CH2CCH2 allene 1.302 1 2
    1.302 1 3
C3H4 cyclopropene 1.505 1 2
    1.505 1 3
    1.290 2 3
CH3CHO Acetaldehyde 1.498 1 2
CH3CHO+ acetaldehyde cation 1.508 1 2
C2H4O Ethylene oxide 1.461 2 3
C2H4O+ ethylene oxide cation 1.457 2 3
CH3CH2Cl Ethyl chloride 1.510 1 2
C2H5Br Ethyl bromide 1.510 1 2
C3H6 Cyclopropane 1.502 1 2
    1.502 1 3
    1.502 2 3
CH2CHCH3 Propene 1.495 1 2
    1.328 2 3
CH3CH2SH ethanethiol 1.518 1 2
C3H8 Propane 1.524 1 2
    1.524 1 3
C4 Carbon tetramer 1.288 1 2
    1.306 1 3
    1.306 2 4
HNCCNH Ethenediimine 1.293 1 2
C2H2O2 Ethanedial 1.516 1 2
C3H2O Propadienal 1.324 1 2
    1.297 2 3
HOCH2CN cyanomethanol 1.470 1 2
C2H3NO Nitrosoethylene 1.331 1 2
NH2CCNH2 Diaminoacetylene 1.206 1 2
CH3COOH Acetic acid 1.498 1 2
CH2CHCHO Acrolein 1.468 1 2
    1.332 2 3
CHOCH2OH hydroxy acetaldehyde 1.500 1 2
CH3CHF2 Ethane, 1,1-difluoro- 1.498 1 2
C2H4F2 1,2-difluoroethane 1.499 1 2
CH2BrCH2Br Ethane, 1,2-dibromo- 1.503 1 2
CH2BrCH2Cl 1-bromo-2-chloroethane 1.506 1 2
C2H5CN ethyl cyanide 1.530 1 2
    1.459 2 3
CH3CHNOH Acetaldoxime 1.491 1 2
CH2FCH2OH 2-fluoroethanol 1.505 1 2
CH2CHCH2F Allyl Fluoride 1.490 1 2
    1.326 2 3
CH3CHCHF trans-1-Fluoro-1-propene 1.494 1 2
    1.321 2 3
C4H6 1-Methylcyclopropene 1.507 2 3
    1.086 2 6
    2.251 3 6
    3.315 3 10
CH3COCH3 Acetone 1.510 1 3
    1.510 1 4
C3H6S Thietane 1.537 2 4
    1.537 3 4
CH2FCH2CH3 1-Fluoropropane 1.510 1 2
    1.523 2 3
CH3CHClCH3 Propane, 2-chloro- 1.514 2 3
    1.514 2 4
CH2ClCH2CH3 Propane, 1-chloro- 1.514 1 2
    1.526 2 3
CH3CHOHCH3 Isopropyl alcohol 1.520 1 2
    1.514 1 3
C3H7OH 1-Propanol 1.524 1 2
    1.514 2 3
C3O2 Carbon suboxide 1.272 1 2
    1.272 1 3
CHCl2CHO dichloroacetaldehyde 1.526 1 2
C2H2N2O Furazan 1.413 4 5
C3H3NO Isoxazole 1.416 1 2
    1.355 1 3
C3H3NS Thiazole 1.363 3 5
CHF2CH2F Ethane, 1,1,2-trifluoro 1.507 1 2
C3H4N2 1H-Imidazole 1.367 3 5
C4H4O Furan 1.356 2 4
    1.356 3 5
    1.429 4 5
C4H5N Pyrrole 1.374 3 5
    1.374 4 6
    1.419 5 6
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 1.333 1 2
    1.455 2 3
    1.332 3 4
CH2FCH2CH2F 1,3-difluoropropane 1.511 1 2
    1.511 1 3
CH3CCl2CH3 Propane, 2,2-dichloro- 1.513 1 4
    1.513 1 5
C5H8 Bicyclo[1.1.1]pentane 1.551 1 2
    1.551 1 3
    1.551 1 4
    1.551 2 5
    1.551 3 5
    1.551 4 5
NH(C2H5)2 diethylamine 1.518 2 4
    1.518 3 5
C4F2 difluorobutadiyne 1.365 1 2
    1.201 1 3
    1.201 2 4
C2ClF3 Ethene, chlorotrifluoro- 1.325 1 2
C2Br4 tetrabromoethene 1.340 1 2
CH2ClCCl3 1,1,1,2-tetrachloroethane 1.523 1 2
CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1.522 1 2
CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1.520 1 2
C6H6 Benzene 1.390 1 2
    1.390 1 6
    1.390 2 3
    1.390 3 4
    1.390 4 5
    1.390 5 6
C6H6 Dewar Benzene 1.572 1 2
    1.085 1 3
    1.523 1 5
    1.523 1 6
    1.085 2 4
C4H8O2 Ethyl acetate 1.501 1 2
    1.508 5 6
C6H10 3-Hexyne 1.207 1 2
    1.459 1 3
    1.459 2 4
    1.531 3 5
    1.531 4 6
CH(CN)3 tricyanomethane 1.470 1 3
    1.470 1 4
    1.470 1 5
HN=C=C(CN)2 Dicyanoketenimine 1.336 1 2
    1.423 1 4
    1.423 1 5
CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- 1.536 1 2
C5H4O2 furfural 1.363 2 3
    1.417 3 5
    1.367 4 5
    1.451 4 6
C6H12O Oxepane 1.530 2 3
    1.530 3 4
    1.531 4 5
    1.527 5 6
    1.522 6 7
C2Cl6 hexachloroethane 1.577 1 2
C6H4F2 1,4-difluorobenzene 1.383 1 3
    1.383 1 4
    1.383 2 5
    1.383 2 6
    1.389 3 6
    1.389 4 5
C6H5CHO benzaldehyde 1.396 1 2
    1.393 1 6
    1.475 1 7
    1.384 2 3
    1.394 3 4
    1.390 4 5
    1.388 5 6
C8H8 cubane 1.565 1 2
    1.565 1 3
    1.565 1 5
    1.565 2 4
    1.565 2 6
    1.565 3 4
    1.565 3 7
    1.565 4 8
    1.565 5 6
    1.565 5 7
    1.565 6 8
    1.565 7 8
C10H8 naphthalene 1.370 1 2
    1.414 1 9
    1.411 2 3
    1.370 3 4
    1.414 4 10
    1.370 5 6
    1.414 5 10
    1.411 6 7
    1.370 7 8
    1.414 8 9
    1.425 9 10
C10H10 bullvalene 1.511 1 3
    1.511 1 4
    1.511 1 5
    1.337 3 6
    1.337 4 7
    1.337 5 8
    1.466 6 9
    1.466 7 10
    1.466 8 11
    1.529 9 10
    1.529 9 11
    1.529 10 11
C13H10 Fluorene 1.508 1 2
    1.508 1 3
    2.387 1 5
    1.403 2 4
    1.385 2 6
    1.403 3 5
    1.385 3 7
    1.462 4 5
    1.390 4 12
    1.390 5 13
    1.393 6 8
    1.393 7 9
    1.394 8 10
    1.394 9 11
    1.390 10 12
    1.390 11 13