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18 10 26 16 45

HF/daug-cc-pVDZ 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-0.426
Most positive difference C4H6 1-Methylcyclopropene0.778

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 -0.072
CH2CHCH3 Propene 1.353 -0.028
CH2CHCH2F Allyl Fluoride 1.350 -0.027
C2H2+ acetylene cation 1.253 -0.018
C4H4O Furan 1.361 -0.017
C3H2O3 vinylene carbonate 1.331 -0.017
CH2CHF Ethene, fluoro- 1.329 -0.015
C2H4 Ethylene 1.339 -0.015
HCCF Fluoroacetylene 1.198 -0.015
CH2CHCHO Acrolein 1.341 -0.015
CH3CCH propyne 1.207 -0.014
C3H4 cyclopropene 1.296 -0.013
CH2CS Thioketene 1.314 -0.012
C2H3NO Nitrosoethylene 1.335 -0.012
C2H2 Acetylene 1.203 -0.010
C2H4S Thiirane 1.484 -0.010
CH3CHS Thioacetaldehyde 1.506 -0.010
C2H6 Ethane 1.536 -0.009
C8H8 cubane 1.571 -0.008
C6H6 Benzene 1.397 -0.007
CH3COCH3 Acetone 1.520 -0.007
C3H4 cyclopropene 1.509 -0.007
CH2CCH2 allene 1.308 -0.006
C2H2O2 Ethanedial 1.526 -0.005
CH3CH2SH ethanethiol 1.528 -0.005
CH3CSNH2 Ethanethioamide 1.512 -0.003
C4H8O2 Ethyl acetate 1.508 -0.003
SiC2 Silicon dicarbide 1.265 -0.003
CH3CHClCH3 Propane, 2-chloro- 1.522 -0.003
C2H4O Ethylene oxide 1.459 -0.003
CH3CH2CHO Propanal 1.509 -0.002
C2H5Br Ethyl bromide 1.518 -0.002
CH2CO Ketene 1.314 -0.002
C4H8O2 Ethyl acetate 1.515 -0.002
CH3CH2CHO Propanal 1.523 0.000
C4 Carbon tetramer 1.304 0.001
C3H6 Cyclopropane 1.501 0.001
C3H8 Propane 1.526 0.002
CH3CHO Acetaldehyde 1.501 0.002
CH3CH2OH Ethanol 1.512 0.003
CH3CHF2 Ethane, 1,1-difluoro- 1.498 0.004
C2H5CN ethyl cyanide 1.526 0.006
C2H5CN ethyl cyanide 1.468 0.007
C2H4F2 1,2-difluoroethane 1.493 0.010
CH3CCH propyne 1.460 0.010
CH3CN Acetonitrile 1.458 0.011
C2H2N2O Furazan 1.421 0.011
CH2CHCHO Acrolein 1.468 0.012
C4H4Se selenophene 1.433 0.012
C4H4O Furan 1.431 0.014
CH2CHCH3 Propene 1.488 0.015
CH2CHCH2F Allyl Fluoride 1.480 0.017
C3O2 Carbon suboxide 1.251 0.021
C4H6 1-Methylcyclopropene 1.300 0.203
C4H6 1-Methylcyclopropene 1.476 0.778