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Compare Calculated Bonds for C-C

17 01 10 14 40

B97D3/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
1.447 0.222

  Species Name Bond Length (Å)
Lowest value C6H6 Dewar Benzene 1.092
Highest value C4H6 1-Methylcyclopropene 3.329

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
C2H2 Acetylene 1.205 1 2
C2H2+ acetylene cation 1.252 1 2
C2H3+ vinyl cation 1.226 2 3
C2H4 Ethylene 1.331 1 2
C2H6 Ethane 1.531 1 2
SiC2 Silicon dicarbide 1.272 2 3
HCCO ketenyl radical 1.302 1 2
HCCF Fluoroacetylene 1.200 1 2
HCCF+ fluoroacetylene cation 1.247 1 2
C2H2O Oxirene 1.269 2 3
CH2CO Ketene 1.314 1 2
CH2CO+ Ketene cation 1.378 1 2
CH2CS Thioketene 1.311 1 2
CH3CN Acetonitrile 1.457 1 2
CH2CHF Ethene, fluoro- 1.325 1 2
CH2CHF+ fluoroethene cation 1.412 1 2
C2H3Cl Ethene, chloro- 1.327 1 2
CH3CCH propyne 1.455 1 2
    1.208 2 3
CH2CCH2 allene 1.306 1 2
    1.306 1 3
C3H4 cyclopropene 1.506 1 2
    1.506 1 3
    1.295 2 3
CH3CHO Acetaldehyde 1.505 1 2
CH3CHO+ acetaldehyde cation 1.521 1 2
C2H4O Ethylene oxide 1.467 2 3
C2H4O+ ethylene oxide cation 1.469 2 3
C2H5F fluoroethane 1.514 1 2
CH3CH2Cl Ethyl chloride 1.515 1 2
C2H5Br Ethyl bromide 1.514 1 2
C3H6 Cyclopropane 1.506 1 2
    1.506 1 3
    1.506 2 3
CH2CHCH3 Propene 1.499 1 2
    1.334 2 3
CH3CH2OH Ethanol 1.518 1 2
CH3CH2SH ethanethiol 1.524 1 2
C3H8 Propane 1.531 1 2
    1.531 1 3
C4 Carbon tetramer 1.294 1 2
    1.316 1 3
    1.316 2 4
C4+ Carbon tetramer cation 1.267 1 2
    1.376 1 3
    1.376 2 4
HNCCNH Ethenediimine 1.310 1 2
C2H2O2 Ethanedial 1.533 1 2
C2H2O2+ Ethanedial cation 1.842 1 2
C3H2O Propadienal 1.330 1 2
    1.304 2 3
HOCH2CN cyanomethanol 1.473 1 2
C2H3NO Nitrosoethylene 1.340 1 2
CH2ClCHO chloroacetaldehyde 1.520 1 2
C4H4 Tetrahedrane 1.474 1 2
    1.474 1 3
    1.474 1 4
    1.474 2 3
    1.474 2 4
    1.474 3 4
CH3COOH Acetic acid 1.507 1 2
CH2CHCHO Acrolein 1.472 1 2
    1.339 2 3
CHOCH2OH hydroxy acetaldehyde 1.507 1 2
CH3CHF2 Ethane, 1,1-difluoro- 1.508 1 2
C2H4F2 1,2-difluoroethane 1.508 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- 1.514 1 2
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1.519 1 2
CH2BrCH2Br Ethane, 1,2-dibromo- 1.505 1 2
CH2BrCH2Cl 1-bromo-2-chloroethane 1.510 1 2
C2H5CN ethyl cyanide 1.539 1 2
    1.461 2 3
CH2FCH2OH 2-fluoroethanol 1.514 1 2
CH2CHCH2F Allyl Fluoride 1.493 1 2
    1.333 2 3
C4H6 1-Methylcyclopropene 1.507 2 3
    1.095 2 6
    2.261 3 6
    3.329 3 10
H2NCHCHNH2 diaminoethylene 1.342 1 2
CH3COCH3 Acetone 1.519 1 3
    1.519 1 4
C3H6S Thietane 1.542 2 4
    1.542 3 4
CH2FCH2CH3 1-Fluoropropane 1.517 1 2
    1.530 2 3
CH3CHClCH3 Propane, 2-chloro- 1.519 2 3
    1.519 2 4
CH2ClCH2CH3 Propane, 1-chloro- 1.519 1 2
    1.533 2 3
CH3CHOHCH3 Isopropyl alcohol 1.528 1 2
    1.522 1 3
C3H7OH 1-Propanol 1.530 1 2
    1.521 2 3
C3O2 Carbon suboxide 1.277 1 2
    1.277 1 3
CHCl2CHO dichloroacetaldehyde 1.528 1 2
C2H2N2O Furazan 1.420 4 5
C3H3NO Isoxazole 1.422 1 2
    1.362 1 3
C3H3NS Thiazole 1.370 3 5
CHF2CH2F Ethane, 1,1,2-trifluoro 1.522 1 2
CH2ClCHCl2 1,1,2-trichloroethane 1.518 1 2
C4H4O Furan 1.363 2 4
    1.363 3 5
    1.435 4 5
CH2FCH2CH2F 1,3-difluoropropane 1.519 1 2
    1.519 1 3
CH3CCl2CH3 Propane, 2,2-dichloro- 1.517 1 4
    1.517 1 5
C2ClF3 Ethene, chlorotrifluoro- 1.335 1 2
CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1.537 1 2
CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1.534 1 2
C6H6 Benzene 1.396 1 2
    1.396 1 6
    1.396 2 3
    1.396 3 4
    1.396 4 5
    1.396 5 6
C6H6 Dewar Benzene 1.580 1 2
    1.092 1 3
    1.530 1 5
    1.530 1 6
    1.092 2 4
C4H8O2 Ethyl acetate 1.511 1 2
    1.515 5 6
CH(CN)3 tricyanomethane 1.476 1 3
    1.476 1 4
    1.476 1 5
CF3CHF2 pentafluoroethane 1.553 1 2
C5H4O2 furfural 1.372 2 3
    1.420 3 5
    1.377 4 5
    1.452 4 6
C6H5CHO benzaldehyde 1.404 1 2
    1.401 1 6
    1.479 1 7
    1.390 2 3
    1.400 3 4
    1.396 4 5
    1.393 5 6
C8H8 cubane 1.570 1 2
    1.570 1 3
    1.570 1 5
    1.570 2 4
    1.570 2 6
    1.570 3 4
    1.570 3 7
    1.570 4 8
    1.570 5 6
    1.570 5 7
    1.570 6 8
    1.570 7 8
C14H14 Bibenzyl 1.395 1 5
    1.395 1 7
    1.395 2 3
    1.395 2 6
    1.400 3 10
    1.396 4 6
    1.395 4 11
    1.395 5 1
    1.396 5 8
    1.395 8 12
    1.401 9 12
    1.507 9 13
    1.401 10 11
    1.507 10 14