return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Calculated geometry > One type of bond

Compare Calculated Bonds for C-C

17 01 10 14 40

MP4/6-311+G(3df,2p)

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


Values greater than 2.40 are in the 2.40 bin. Values less than 1.20 are in the 1.20 bin.

histogram chart 70 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 line line line line line line line line line line line
histogram chart 60 line line line line line line line line 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
histogram chart 50 line line line line line line line line 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
histogram chart 40 line line line line line line line line 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
histogram chart 30 line line line line histogram chart line line line 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
histogram chart 20 line line line line histogram chart line line line 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
histogram chart 10 line line line line histogram chart 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
histogram chart 0 line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line histogram chart line line line line line line line line line line line line line line histogram chart line line line line line line line
1.20 1.30 1.40 1.50 1.60 1.70 1.80 1.90 2.00 2.10 2.20 2.30 2.40
bond lengths (Å)

Summary: (Å)
Average bond length Standard deviation
1.430 0.128

  Species Name Bond Length (Å)
Lowest value C4F2 difluorobutadiyne 1.212
Highest value C5H6 Propellane 2.243

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
C2H- Ethynyl anion 1.260 1 2
C2H2 Acetylene 1.213 1 2
C2H2+ acetylene cation 1.255 1 2
C2H3 vinyl 1.289 1 2
C2H3+ vinyl cation 1.231 2 3
C2H4 Ethylene 1.338 1 2
C2H4+ Ethylene cation 1.411 1 2
C2H6 Ethane 1.531 1 2
C3 carbon trimer 1.313 1 2
    1.313 1 3
HCCO ketenyl radical 1.323 1 2
HCCBr bromoacetylene 1.216 1 2
C2H2O Oxirene 1.275 2 3
CH2CO Ketene 1.321 1 2
CH2CS Thioketene 1.321 1 2
CH3CN- acetonitrile anion 1.472 1 2
CH3CN Acetonitrile 1.465 1 2
CHNCH2 2H-Azirine 1.445 2 3
HCNCH2+ 2H-Azirine cation 1.715 2 3
CHNHCH 1H-Azirine 1.284 2 3
HCCNH2 Ethynamine 1.215 1 2
CH2COH+ ketene, protonated 1.284 1 2
CH3CCH propyne 1.465 1 2
    1.215 2 3
C3H4 cyclopropene 1.514 1 2
    1.514 1 3
    1.302 2 3
CH3CHO Acetaldehyde 1.506 1 2
CH3CHO+ acetaldehyde cation 1.506 1 2
C2H4O Ethylene oxide 1.466 2 3
C2H4O+ ethylene oxide cation 1.462 2 3
C2H4S Thiirane 1.485 2 3
CH2CH2Cl 2-chloroethyl radical 1.473 1 2
C3H5 Allyl radical 1.379 1 3
    1.379 1 4
C3H6 Cyclopropane 1.510 1 2
    1.510 1 3
    1.510 2 3
CH2CHCH3 Propene 1.502 1 2
    1.339 2 3
CH3CH2SH ethanethiol 1.526 1 2
CH3CHCH3 Isopropyl radical 1.493 1 2
    1.493 1 3
CH3CHCH3+ Isopropyl cation 1.439 1 3
    1.439 1 4
C3H8 Propane 1.529 1 2
    1.529 1 3
C4 Carbon tetramer 1.297 1 2
    1.313 1 3
    1.313 2 4
HNCCNH Ethenediimine 1.321 1 2
C3H2O Propadienal 1.341 1 2
    1.320 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 1.331 1 2
HOCH2CN cyanomethanol 1.480 1 2
C2H4F2 1,2-difluoroethane 1.505 1 2
CH3C(OH)=NH Ethaninidic acid 1.502 1 2
CH2FCH2OH 2-fluoroethanol 1.511 1 2
CH2CHCH2F Allyl Fluoride 1.498 1 2
    1.337 2 3
H2NCHCHNH2 diaminoethylene 1.342 1 2
CH3CH2CHO Propanal 1.524 1 2
    1.510 2 3
C3H6O Acetone enol 1.496 1 2
    1.342 2 3
CH3CHFCH3 2-Fluoropropane 1.516 1 4
    1.516 1 5
CH2FCH2CH3 1-Fluoropropane 1.514 1 2
    1.530 2 3
CH2CHCH2CH3 1-Butene 1.534 1 2
    1.502 2 3
    1.340 3 4
NH2CH2CH2CH3 1-Propanamine 1.530 1 2
    1.531 2 3
C3O2 Carbon suboxide 1.281 1 2
    1.281 1 3
CH2ClCCCl 1,3-dichloropropyne 1.216 1 2
    1.456 2 3
CHCl2CCH 3,3-dichloropropyne 1.215 1 2
    1.452 2 3
C2H2N2O Furazan 1.417 4 5
C3H3NS Thiazole 1.375 3 5
CHF2CH2F Ethane, 1,1,2-trifluoro 1.514 1 2
C5H4 pentatetraene 1.283 1 2
    1.283 1 3
    1.323 2 4
    1.323 3 5
CH3COCCH 3-butyn-2-one 1.510 1 2
    1.466 2 4
    1.218 4 5
C4H4Se selenophene 1.373 2 4
    1.373 3 5
    1.429 4 5
C5H6 Propellane 1.522 1 2
    1.522 1 5
    1.522 2 3
    1.601 2 5
    2.243 3 4
    1.522 3 5
    1.522 4 5
C5H8 Bicyclo[1.1.1]pentane 1.556 1 2
    1.556 1 3
    1.556 1 4
    1.556 2 5
    1.556 3 5
    1.556 4 5
C4H10O Methyl propyl ether 1.518 3 4
    1.529 4 5
C4H9SH 1-Butanethiol 1.527 2 3
    1.530 3 4
    1.529 4 5
C4F2 difluorobutadiyne 1.376 1 2
    1.212 1 3
    1.212 2 4
C2ClF3 Ethene, chlorotrifluoro- 1.334 1 2
C2Br4 tetrabromoethene 1.355 1 2
C3H2O3 vinylene carbonate 1.336 5 6
C6H6 Prismane 1.527 1 2
    1.527 1 3
    1.558 1 4
    1.527 2 3
    1.558 2 6
    1.558 3 5
    1.527 4 5
    1.527 4 6
    1.527 5 6
C6H6 1,2,4,5-Hexatetraene 1.469 1 2
    1.321 1 3
    1.321 2 4
    1.314 3 5
    1.314 4 6
C5H6O Pentadienal 1.469 1 3
    1.352 3 4
    1.454 4 5
    1.346 5 6
C5H10O 3-Pentanone 1.522 2 3
    1.522 2 4
    1.525 3 5
    1.525 4 6
C6H4Cl2 1,4-dichlorobenzene 1.397 1 3
    1.397 1 4
    1.397 2 5
    1.397 2 6
    1.397 3 6
    1.397 4 5