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

CID/daug-cc-pVTZ

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


Values greater than 1.60 are in the 1.60 bin. Values less than 1.15 are in the 1.15 bin.

histogram chart 14 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 12 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
histogram chart 10 line line line line line line line line line line histogram chart line line line line line line line line line line line histogram chart line line line line line line line
histogram chart 8 line line line line line line line line line line histogram chart line line line line line line line line line line line histogram chart line line line line line line line
histogram chart 6 line line line line line line line line line line histogram chart line line line line line line line line line line line histogram chart line line line line line line line
histogram chart 4 line line line line line line line histogram chart line line histogram chart line line line line line line line line line line line histogram chart line line line line line line line
histogram chart 2 line line line line histogram chart line line histogram chart line line histogram chart line line line line line line line line histogram chart line line histogram chart line line line line line line line
histogram chart 0 line line line line histogram chart line line histogram chart line line histogram chart line line line line line histogram chart line line histogram chart line line histogram chart line line line line line line line
1.15 1.20 1.25 1.30 1.35 1.40 1.45 1.50 1.55 1.60
bond lengths (Å)

Summary: (Å)
Average bond length Standard deviation
1.363 0.110

  Species Name Bond Length (Å)
Lowest value HCCF Fluoroacetylene 1.184
Highest value C2H6 Ethane 1.522

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
C2H- Ethynyl anion 1.237 1 2
C2H2+ acetylene cation 1.241 1 2
C2H3+ vinyl cation 1.216 2 3
C2H4 Ethylene 1.323 1 2
C2H6 Ethane 1.522 1 2
SiC2 Silicon dicarbide 1.260 2 3
HCCO ketenyl radical 1.293 1 2
HCCF Fluoroacetylene 1.184 1 2
C2H2O Oxirene 1.254 2 3
CH2CO Ketene 1.307 1 2
CH2CS Thioketene 1.301 1 2
CH3CN Acetonitrile 1.458 1 2
CH2CHF Ethene, fluoro- 1.312 1 2
CH3CCH propyne 1.459 1 2
    1.194 2 3
CH2CCH2 allene 1.298 1 2
    1.298 1 3
C3H4 cyclopropene 1.499 1 2
    1.499 1 3
    1.283 2 3
CH3CHO Acetaldehyde 1.496 1 2
CH3CHO+ acetaldehyde cation 1.484 1 2
C2H4O Ethylene oxide 1.455 2 3
C2H4S Thiirane 1.475 2 3
CH3CH2SH ethanethiol 1.517 1 2
C4 Carbon tetramer 1.280 1 2
    1.299 1 3
    1.299 2 4
HNCCNH Ethenediimine 1.281 1 2
C2H2O2 Ethanedial 1.513 1 2
CH2CHCHO Acrolein 1.471 1 2
    1.322 2 3
CH3CHF2 Ethane, 1,1-difluoro- 1.495 1 2
C2H4F2 1,2-difluoroethane 1.506 1 2
CH2FCH2OH 2-fluoroethanol 1.501 1 2
C3O2 Carbon suboxide 1.266 1 2
    1.266 1 3
C2H2N2O Furazan 1.416 4 5