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18 10 26 16 45

B3PW91/daug-cc-pVTZ 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 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 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-0.424
Most positive difference C4H6 1-Methylcyclopropene0.776

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C4H6 1-Methylcyclopropene 1.515 -0.424
C3H3NO Isoxazole 1.356 -0.052
CH2CHCH3 Propene 1.353 -0.026
CH3CHS Thioacetaldehyde 1.506 -0.021
C2H4 Ethylene 1.339 -0.015
C2H6 Ethane 1.536 -0.014
CH2CHF Ethene, fluoro- 1.329 -0.012
CH3CH2SH ethanethiol 1.528 -0.011
C2H5CN ethyl cyanide 1.468 -0.011
CH2CS Thioketene 1.314 -0.011
CH3COCH3 Acetone 1.520 -0.011
CH2CHCHO Acrolein 1.341 -0.010
CH3CSNH2 Ethanethioamide 1.512 -0.010
C2H5Br Ethyl bromide 1.518 -0.010
CH3CHClCH3 Propane, 2-chloro- 1.522 -0.009
C2H2+ acetylene cation 1.253 -0.009
C8H8 cubane 1.571 -0.009
CH2CHCH2F Allyl Fluoride 1.333 -0.009
CH3CCH propyne 1.460 -0.009
C4H4Se selenophene 1.433 -0.009
C3H4 cyclopropene 1.296 -0.009
CH2CCH2 allene 1.308 -0.008
C6H6 Benzene 1.397 -0.008
CH3CH2CHO Propanal 1.509 -0.008
C3H4 cyclopropene 1.509 -0.008
CH3CCH propyne 1.207 -0.007
C4H8O2 Ethyl acetate 1.515 -0.007
C4H4O Furan 1.361 -0.007
C2H4S Thiirane 1.484 -0.007
CH3CN Acetonitrile 1.458 -0.007
C4H8O2 Ethyl acetate 1.508 -0.006
C3H2O3 vinylene carbonate 1.331 -0.006
CH2CO Ketene 1.314 -0.006
C2H2N2O Furazan 1.421 -0.006
CH3CH2CHO Propanal 1.523 -0.006
HCCF Fluoroacetylene 1.198 -0.006
C2H2 Acetylene 1.203 -0.006
C2H3NO Nitrosoethylene 1.335 -0.005
C2H2O2 Ethanedial 1.526 -0.004
CH3CHO Acetaldehyde 1.501 -0.004
C3H8 Propane 1.526 -0.003
C4H4O Furan 1.431 -0.002
SiC2 Silicon dicarbide 1.265 -0.002
CH3CH2OH Ethanol 1.512 -0.001
C3H6 Cyclopropane 1.501 -0.001
CH2CHCHO Acrolein 1.468 0.000
C2H4O Ethylene oxide 1.459 0.001
CH2CHCH2F Allyl Fluoride 1.488 0.001
CH3CHF2 Ethane, 1,1-difluoro- 1.498 0.002
C4 Carbon tetramer 1.304 0.003
C2H5CN ethyl cyanide 1.526 0.004
CH2CHCH3 Propene 1.488 0.004
C2H4F2 1,2-difluoroethane 1.493 0.008
C3O2 Carbon suboxide 1.251 0.021
C4H6 1-Methylcyclopropene 1.300 0.203
C4H6 1-Methylcyclopropene 1.476 0.776