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Compare Calculated Bonds for C-C

17 01 10 14 40

TPSSh/daug-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
1.453 0.211

  Species Name Bond Length (Å)
Lowest value C6H6 Dewar Benzene 1.090
Highest value C4H6 1-Methylcyclopropene 3.323

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
C2H- Ethynyl anion 1.244 1 2
C2H2 Acetylene 1.199 1 2
C2H2+ acetylene cation 1.246 1 2
C2H3+ vinyl cation 1.222 2 3
C2H4 Ethylene 1.327 1 2
C2H6 Ethane 1.528 1 2
SiC2 Silicon dicarbide 1.269 2 3
HCCO ketenyl radical 1.297 1 2
HCCF Fluoroacetylene 1.195 1 2
C2H2O Oxirene 1.263 2 3
CH2CO Ketene 1.311 1 2
CH2CS Thioketene 1.307 1 2
CH3CN Acetonitrile 1.457 1 2
HCNCH2+ 2H-Azirine cation 1.696 2 3
CH2CHF Ethene, fluoro- 1.320 1 2
CH3CCH propyne 1.456 1 2
    1.202 2 3
CH2CCH2 allene 1.303 1 2
    1.303 1 3
C3H4 cyclopropene 1.505 1 2
    1.505 1 3
    1.291 2 3
CH3CHO Acetaldehyde 1.502 1 2
CH3CHO+ acetaldehyde cation 1.511 1 2
C2H4O Ethylene oxide 1.464 2 3
C2H4O+ ethylene oxide cation 1.464 2 3
C2H4S Thiirane 1.481 2 3
CH3CHS Thioacetaldehyde 1.490 1 2
C2H5Br Ethyl bromide 1.513 1 2
C3H6 Cyclopropane 1.505 1 2
    1.505 1 3
    1.505 2 3
CH2CHCH3 Propene 1.498 1 2
    1.330 2 3
CH3CH2OH Ethanol 1.515 1 2
CH3CH2SH ethanethiol 1.523 1 2
C3H7 n-Propyl radical 1.489 1 2
    1.532 2 3
C3H8 Propane 1.529 1 2
    1.529 1 3
C4 Carbon tetramer 1.288 1 2
    1.312 1 3
    1.312 2 4
HNCCNH Ethenediimine 1.301 1 2
C2H2O2 Ethanedial 1.523 1 2
C3H2O Propadienal 1.325 1 2
    1.298 2 3
C2H3NO Nitrosoethylene 1.334 1 2
CH2CHCHO Acrolein 1.470 1 2
    1.335 2 3
CH3CHF2 Ethane, 1,1-difluoro- 1.504 1 2
C2H4F2 1,2-difluoroethane 1.505 1 2
C2H5CN ethyl cyanide 1.536 1 2
    1.462 2 3
CH3C(OH)=NH Ethaninidic acid 1.501 1 2
CH3CSNH2 Ethanethioamide 1.508 1 3
CH2FCH2OH 2-fluoroethanol 1.511 1 2
CH2CHCH2F Allyl Fluoride 1.491 1 2
    1.329 2 3
C4H6 1-Methylcyclopropene 1.506 2 3
    1.091 2 6
    2.255 3 6
    3.323 3 10
H2NCHCHNH2 diaminoethylene 1.337 1 2
CH3COCH3 Acetone 1.515 1 3
    1.515 1 4
CH3CH2CHO Propanal 1.523 1 2
    1.507 2 3
CH2FCH2CH3 1-Fluoropropane 1.515 1 2
    1.528 2 3
CH3CHClCH3 Propane, 2-chloro- 1.518 2 3
    1.518 2 4
C3H7OH 1-Propanol 1.529 1 2
    1.520 2 3
C3O2 Carbon suboxide 1.273 1 2
    1.273 1 3
C2H2N2O Furazan 1.417 4 5
C3H3NO Isoxazole 1.419 1 2
    1.356 1 3
C3H3NS Thiazole 1.363 3 5
CHF2CH2F Ethane, 1,1,2-trifluoro 1.516 1 2
C4H4O Furan 1.357 2 4
    1.357 3 5
    1.431 4 5
C4H4Se selenophene 1.362 2 4
    1.362 3 5
    1.427 4 5
C3H2O3 vinylene carbonate 1.327 5 6
C6H6 Benzene 1.392 1 2
    1.392 1 6
    1.392 2 3
    1.392 3 4
    1.392 4 5
    1.392 5 6
C6H6 Prismane 1.518 1 2
    1.518 1 3
    1.554 1 4
    1.518 2 3
    1.554 2 6
    1.554 3 5
    1.518 4 5
    1.518 4 6
    1.518 5 6
C6H6 Dewar Benzene 1.569 1 2
    1.090 1 3
    1.525 1 5
    1.525 1 6
    1.090 2 4
C4H8O2 Ethyl acetate 1.506 1 2
    1.513 5 6
C5H4O2 furfural 1.365 2 3
    1.417 3 5
    1.370 4 5
    1.451 4 6
C6H5CHO benzaldehyde 1.399 1 2
    1.397 1 6
    1.477 1 7
    1.386 2 3
    1.396 3 4
    1.392 4 5
    1.390 5 6
C8H8 cubane 1.566 1 2
    1.566 1 3
    1.566 1 5
    1.566 2 4
    1.566 2 6
    1.566 3 4
    1.566 3 7
    1.566 4 8
    1.566 5 6
    1.566 5 7
    1.566 6 8
    1.566 7 8