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Compare Calculated Bonds for C-C

17 01 10 14 40

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

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


Values greater than 2.30 are in the 2.30 bin. Values less than 1.10 are in the 1.10 bin.

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1.10 1.20 1.30 1.40 1.50 1.60 1.70 1.80 1.90 2.00 2.10 2.20 2.30
bond lengths (Å)

Summary: (Å)
Average bond length Standard deviation
1.424 0.116

  Species Name Bond Length (Å)
Lowest value C2H2 Acetylene 1.200
Highest value C5H6 Propellane 2.228

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
C2H- Ethynyl anion 1.240 1 2
C2H2 Acetylene 1.200 1 2
C2H3 vinyl 1.294 1 2
C2H4 Ethylene 1.321 1 2
C2H4+ Ethylene cation 1.352 1 2
C2H5 Ethyl radical 1.458 1 2
C2H6 Ethane 1.506 1 2
C3 carbon trimer 1.290 1 2
    1.290 1 3
HCCBr bromoacetylene 1.204 1 2
CH3CN Acetonitrile 1.432 1 2
CHNCH2 2H-Azirine 1.424 2 3
CHNHCH 1H-Azirine 1.272 2 3
H2CCNH Ethenimine 1.302 1 2
HCCNH2 Ethynamine 1.207 1 2
CH2COH+ ketene, protonated 1.265 1 2
CH2CH2Cl 2-chloroethyl radical 1.436 1 2
CHClCH3 1-chloroethyl radical 1.455 1 2
C3H5 Allyl radical 1.371 1 3
    1.371 1 4
C3H6 Cyclopropane 1.490 1 2
    1.490 1 3
    1.490 2 3
CH2CHCH3 Propene 1.475 1 2
    1.324 2 3
C2H6N+ aziridine, protonated 1.465 2 3
CH3CHCH3 Isopropyl radical 1.462 1 2
    1.462 1 3
CH3CHCH3+ Isopropyl cation 1.412 1 3
    1.412 1 4
C3H7 n-Propyl radical 1.459 1 2
    1.507 2 3
C3H8 Propane 1.506 1 2
    1.506 1 3
CHFCHClz (Z)-1-Chloro-2-fluoroethene 1.322 1 2
CHFCHCl (E)-1-chloro-2-fluoroethene 1.321 1 2
C2H2ClF 1-chloro-1-fluoroethylene 1.317 1 2
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 1.322 1 2
C3H6O Acetone enol 1.473 1 2
    1.330 2 3
CH3CHFCH3 2-Fluoropropane 1.494 1 4
    1.494 1 5
CH2FCH2CH3 1-Fluoropropane 1.493 1 2
    1.506 2 3
CH2CHCH2CH3 1-Butene 1.512 1 2
    1.477 2 3
    1.324 3 4
NH2CH2CH2CH3 1-Propanamine 1.505 1 2
    1.510 2 3
CH3CH2CH2CH3 Butane 1.507 1 2
    1.505 1 3
    1.505 2 4
C3H4N2 2H-Imidazole 1.438 4 5
CH3COCCH 3-butyn-2-one 1.485 1 2
    1.438 2 4
    1.206 4 5
C5H6 Propellane 1.501 1 2
    1.501 2 3
    2.228 3 4
    1.501 3 5
    1.501 4 5
    1.501 1 5
    1.545 2 5
C4H10O Methyl propyl ether 1.496 3 4
    1.505 4 5
C(CH3)3SH 2-Propanethiol, 2-methyl- 1.509 1 3
    1.507 1 4
    1.507 1 5
C6H6 Benzvalene 1.434 1 2
    1.513 1 3
    1.513 2 3
    1.513 2 4
    1.513 1 4
    1.490 3 5
    1.332 5 6
    1.490 4 6
C6H6 1,2,4,5-Hexatetraene 1.443 1 2
    1.307 1 3
    1.307 2 4
    1.295 3 5
    1.295 4 6
C5H6O Pentadienal 1.441 1 3
    1.342 3 4
    1.425 4 5
    1.334 5 6
C7H7+ cycloheptatrienyl cation 1.385 1 2
    1.385 2 3
    1.385 3 4
    1.385 4 5
    1.385 5 6
    1.385 6 7
    1.385 1 7
C6H12O Oxepane 1.513 2 3
    1.514 3 4
    1.515 4 5
    1.510 5 6
    1.507 6 7
C6H4Cl2 1,4-dichlorobenzene 1.382 1 3
    1.382 1 4
    1.382 2 5
    1.380 4 5
    1.382 2 6
    1.380 3 6
C6H5NO nitrosobenzene 1.387 1 2
    1.374 2 3
    1.391 3 4
    1.384 4 5
    1.380 5 6
    1.385 1 6
C3F6 hexafluoropropene 1.329 1 2
    1.481 2 3