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18 10 26 16 45

CCSD(T)/6-31G** 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 90
histogram chart 80 histogram chart
histogram chart 70 histogram chart
histogram chart 60 histogram chart
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 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-0.437
Most positive difference C3O2 Carbon suboxide0.031

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C4H10O Methyl propyl ether 1.530 -0.437
C3H5 Allyl radical 1.428 -0.037
C3F6 hexafluoropropene 1.513 -0.017
C2H5NO3 Nitric acid, ethyl ester 1.528 -0.011
CH2CHCH3 Propene 1.353 -0.010
C2H6 Ethane 1.536 -0.007
C2H2O2 Ethanedial 1.526 -0.007
CF2CCl2 difluorodichloroethylene 1.345 -0.006
C5H6 Propellane 1.525 -0.005
C2H2O4 Oxalic Acid 1.544 -0.004
C4H8 cyclobutane 1.555 -0.004
CH3CHFCH3 2-Fluoropropane 1.521 -0.004
CH3CH2SH ethanethiol 1.528 -0.003
C6H6 Benzvalene 1.529 -0.002
CH2CHCH2CH3 1-Butene 1.536 -0.002
C5H8 Bicyclo[1.1.1]pentane 1.557 -0.001
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 1.469 -0.001
CH3CH2CH2CH3 Butane 1.531 -0.000
C2H5Br Ethyl bromide 1.518 0.001
C5H6 Propellane 1.596 0.001
CH2CHCH2CH3 1-Butene 1.342 0.001
C4H6 Bicyclo[1.1.0]butane 1.498 0.002
CH3CH2CHO Propanal 1.523 0.002
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 1.344 0.002
C2H4 Ethylene 1.339 0.003
CH3CSNH2 Ethanethioamide 1.512 0.003
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 1.344 0.003
C2H4S Thiirane 1.484 0.003
CH3CH2CHO Propanal 1.509 0.004
C3H4 cyclopropene 1.509 0.004
C2H5N Aziridine 1.481 0.004
CH2CHF Ethene, fluoro- 1.329 0.004
C4H6 Bicyclo[1.1.0]butane 1.497 0.004
C2H Ethynyl radical 1.217 0.004
C4H4Se selenophene 1.433 0.005
C6H4Cl2 1,4-dichlorobenzene 1.394 0.005
C2H2N2O Furazan 1.421 0.005
CH2CHCHO Acrolein 1.341 0.005
C2H3Cl Ethene, chloro- 1.332 0.005
CH2ClCCCl 1,3-dichloropropyne 1.456 0.005
C6H6 Benzvalene 1.452 0.006
CH3CH2OH Ethanol 1.512 0.006
C2H3 vinyl 1.316 0.006
C2N2 Cyanogen 1.389 0.006
C2H2ClF 1-chloro-1-fluoroethylene 1.327 0.007
CH3CHF2 Ethane, 1,1-difluoro- 1.498 0.007
CH2CS Thioketene 1.314 0.007
C10H8 naphthalene 1.420 0.007
CH2CHCH2F Allyl Fluoride 1.333 0.008
C3H6 Cyclopropane 1.501 0.008
C2H5CN ethyl cyanide 1.468 0.008
C3H2O3 vinylene carbonate 1.331 0.008
CH3CHO Acetaldehyde 1.501 0.008
C3F6 hexafluoropropene 1.329 0.008
C2H5CN ethyl cyanide 1.526 0.009
C10H8 naphthalene 1.420 0.009
CH3CH2Cl Ethyl chloride 1.510 0.009
CH2CO Ketene 1.314 0.009
C2H2+ acetylene cation 1.253 0.009
C6H6 Benzvalene 1.339 0.010
C10H8 naphthalene 1.370 0.011
C3H4 cyclopropene 1.296 0.011
C2H4O Ethylene oxide 1.459 0.011
C6H4Cl2 1,4-dichlorobenzene 1.388 0.011
CH3CCH propyne 1.207 0.011
CH3CCH propyne 1.460 0.011
CH2CCH2 allene 1.308 0.011
C6H6 Benzvalene 1.503 0.011
CH2CHCHO Acrolein 1.468 0.011
C3H4N2 1H-Imidazole 1.364 0.012
HCCF Fluoroacetylene 1.198 0.012
CH3CN Acetonitrile 1.458 0.013
C10H8 naphthalene 1.410 0.013
CH2CHCH2CH3 1-Butene 1.493 0.013
CH2CHCH2F Allyl Fluoride 1.488 0.013
HCCBr bromoacetylene 1.204 0.013
C2H4F2 1,2-difluoroethane 1.493 0.014
CH2ClCCCl 1,3-dichloropropyne 1.201 0.015
C2 Carbon diatomic 1.243 0.015
C2H2 Acetylene 1.203 0.015
CH2CHCH3 Propene 1.488 0.017
ClCOClCO Oxalyl chloride 1.534 0.017
C4 Carbon tetramer 1.304 0.019
SiC2 Silicon dicarbide 1.265 0.021
CH(CN)3 tricyanomethane 1.460 0.023
C3O2 Carbon suboxide 1.251 0.031