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18 10 26 16 45

B3LYP/cc-pVQZ for rCC

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


Differences greater than 1.800 are in the 1.800 bin. Differences less than -0.600 are in the -0.600 bin.

histogram chart 80
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
-0.600 -0.400 -0.200 0.000 0.200 0.400 0.600 0.800 1.000 1.200 1.400 1.600 1.800
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference C4H6 1-Methylcyclopropene-0.426
Most positive difference C4H6 1-Methylcyclopropene0.779

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C4H6 1-Methylcyclopropene 1.515 -0.426
C3H3NO Isoxazole 1.356 -0.052
C3H5 Allyl radical 1.428 -0.048
CH2CHCH3 Propene 1.353 -0.027
C5H4O2 4-Cyclopentene-1,3-dione 1.509 -0.018
C2H Ethynyl radical 1.217 -0.018
CH2CHCH2CH3 1-Butene 1.342 -0.016
C2H3 vinyl 1.316 -0.016
C2H4 Ethylene 1.339 -0.015
CH2ClCCCl 1,3-dichloropropyne 1.456 -0.014
C2N2 Cyanogen 1.389 -0.013
C4H6 Bicyclo[1.1.0]butane 1.497 -0.013
CH2CHF Ethene, fluoro- 1.329 -0.012
CH2CS Thioketene 1.314 -0.011
C2H2+ acetylene cation 1.253 -0.010
C3H4 cyclopropene 1.296 -0.010
CH2CHCHO Acrolein 1.341 -0.010
CH3CCH propyne 1.207 -0.009
CH2CHCH2F Allyl Fluoride 1.333 -0.009
C2H6 Ethane 1.536 -0.009
CH2CCH2 allene 1.308 -0.008
CH2ClCH2CH3 Propane, 1-chloro- 1.525 -0.008
C2H5CN ethyl cyanide 1.468 -0.008
HCCF Fluoroacetylene 1.198 -0.007
C2H2 Acetylene 1.203 -0.007
CH3CHFCH3 2-Fluoropropane 1.521 -0.007
C4H4O Furan 1.361 -0.007
C3H2O3 vinylene carbonate 1.331 -0.007
CH3CH2SH ethanethiol 1.528 -0.006
C6H6 Benzene 1.397 -0.006
C2H5Br Ethyl bromide 1.518 -0.006
C2H4S Thiirane 1.484 -0.006
CH2CO Ketene 1.314 -0.006
SiC2 Silicon dicarbide 1.265 -0.006
CH3COCH3 Acetone 1.520 -0.006
CH3CHClCH3 Propane, 2-chloro- 1.522 -0.005
C2H3NO Nitrosoethylene 1.335 -0.005
CH3CCH propyne 1.460 -0.005
C3H4 cyclopropene 1.509 -0.004
CH3CH2CHO Propanal 1.509 -0.003
C5H4O2 4-Cyclopentene-1,3-dione 1.341 -0.003
C8H8 cubane 1.571 -0.003
C4H8O2 Ethyl acetate 1.515 -0.003
C5H8 Bicyclo[1.1.1]pentane 1.557 -0.003
CH3CN Acetonitrile 1.458 -0.003
C4H6 Bicyclo[1.1.0]butane 1.498 -0.003
C4H8O2 Ethyl acetate 1.508 -0.002
CH2CHCH2CH3 1-Butene 1.536 -0.002
C2H2N2O Furazan 1.421 -0.002
C4H8O2 1,3-Dioxane 1.528 -0.002
CH2ClCCCl 1,3-dichloropropyne 1.201 -0.002
CH3CH2CH2CH3 Butane 1.531 -0.002
C2H2O2 Ethanedial 1.526 -0.001
CH3CH2CHO Propanal 1.523 -0.001
C4 Carbon tetramer 1.304 0.000
CH3CHO Acetaldehyde 1.501 0.000
C4H4O Furan 1.431 0.001
CH3CH2O Ethoxy radical 1.521 0.001
C3H8 Propane 1.526 0.002
CH3CH2OH Ethanol 1.512 0.002
CH2CHCHO Acrolein 1.468 0.003
C3H6 Cyclopropane 1.501 0.003
C2 Carbon diatomic 1.243 0.003
C2H4O Ethylene oxide 1.459 0.003
CH2CHCH2F Allyl Fluoride 1.488 0.004
CH3CHF2 Ethane, 1,1-difluoro- 1.498 0.004
CH2CHCH2CH3 1-Butene 1.493 0.007
C2H5CN ethyl cyanide 1.526 0.009
CH2CHCH3 Propene 1.488 0.009
C3 carbon trimer 1.277 0.009
C2H4F2 1,2-difluoroethane 1.493 0.010
C3O2 Carbon suboxide 1.251 0.020
C4H6 1-Methylcyclopropene 1.300 0.207
C4H6 1-Methylcyclopropene 1.476 0.779