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Compare Bonds

18 10 26 16 45

QCISD(T)=FULL/6-311+G(3df,2p) for rCC

Histogram of Bond length differences (in Å) vs number of species


Differences greater than 0.150 are in the 0.150 bin. Differences less than -0.450 are in the -0.450 bin.

histogram chart 60
histogram chart 50 histogram chart
histogram chart 40 histogram chart
histogram chart 30 histogram chart
histogram chart 20 histogram chart
histogram chart 10 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart
-0.450 -0.400 -0.350 -0.300 -0.250 -0.200 -0.150 -0.100 -0.050 0.000 0.050 0.100 0.150
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference C4H10O Methyl propyl ether-0.438
Most positive difference C3O2 Carbon suboxide0.025

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C4H10O Methyl propyl ether 1.530 -0.438
CH2CHCH3 Propene 1.353 -0.017
C5H6 Propellane 1.596 -0.013
C5H6 Propellane 1.525 -0.009
CH3CHFCH3 2-Fluoropropane 1.521 -0.009
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 1.469 -0.009
C6H6 Benzvalene 1.529 -0.007
C2H2O2 Ethanedial 1.526 -0.007
CH3CH2SH ethanethiol 1.529 -0.007
CH3CH2CH2CH3 Butane 1.531 -0.005
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 1.344 -0.005
C5H8 Bicyclo[1.1.1]pentane 1.557 -0.005
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 1.344 -0.004
C2H3 vinyl 1.316 -0.003
CH3CH2CHO Propanal 1.509 -0.003
CH2CHF Ethene, fluoro- 1.329 -0.003
CH3CH2CHO Propanal 1.523 -0.003
CH2ClCCCl 1,3-dichloropropyne 1.456 -0.003
C4H4Se selenophene 1.433 -0.003
C2H5CN ethyl cyanide 1.468 -0.002
CH2CHCHO Acrolein 1.341 -0.002
C6H4Cl2 1,4-dichlorobenzene 1.394 -0.001
C2H4S Thiirane 1.484 -0.001
C2H2+ acetylene cation 1.253 -0.001
C2H2N2O Furazan 1.421 -0.001
C2H2ClF 1-chloro-1-fluoroethylene 1.327 -0.000
CH2CHCH2F Allyl Fluoride 1.333 0.001
CH3CHO Acetaldehyde 1.501 0.001
CH2CS Thioketene 1.314 0.001
C6H6 Benzvalene 1.452 0.001
CH3CCH propyne 1.207 0.002
CH3CCH propyne 1.460 0.002
CH2CO Ketene 1.314 0.002
HCCF Fluoroacetylene 1.198 0.003
CH3CHF2 Ethane, 1,1-difluoro- 1.498 0.003
CH2CCH2 allene 1.308 0.003
C6H6 Benzvalene 1.339 0.003
CH3CN Acetonitrile 1.458 0.004
C6H4Cl2 1,4-dichlorobenzene 1.388 0.004
C2H4O Ethylene oxide 1.459 0.004
C2H5CN ethyl cyanide 1.526 0.004
C6H6 Benzvalene 1.503 0.005
HCCBr bromoacetylene 1.204 0.005
CH2CHCHO Acrolein 1.468 0.006
CH2CHCH2F Allyl Fluoride 1.488 0.006
CH2ClCCCl 1,3-dichloropropyne 1.201 0.007
C2H4F2 1,2-difluoroethane 1.493 0.009
C4 Carbon tetramer 1.304 0.009
SiC2 Silicon dicarbide 1.265 0.010
CH2CHCH3 Propene 1.488 0.011
CH(CN)3 tricyanomethane 1.460 0.014
C3 carbon trimer 1.277 0.022
C3O2 Carbon suboxide 1.251 0.025