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18 10 26 16 45

B1B95/daug-cc-pVTZ for rCC

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


Differences greater than 0.700 are in the 0.700 bin. Differences less than -0.500 are in the -0.500 bin.

histogram chart 50
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 histogram chart
-0.500 -0.400 -0.300 -0.200 -0.100 0.000 0.100 0.200 0.300 0.400 0.500 0.600 0.700
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference C4H6 1-Methylcyclopropene-0.427
Most positive difference C4H6 1-Methylcyclopropene0.769

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C4H6 1-Methylcyclopropene 1.515 -0.427
C3H3NO Isoxazole 1.356 -0.057
CH2CHCH3 Propene 1.353 -0.030
CH3CHS Thioacetaldehyde 1.506 -0.025
C2H4 Ethylene 1.339 -0.018
C2H6 Ethane 1.536 -0.018
C8H8 cubane 1.571 -0.017
CH3CH2SH ethanethiol 1.528 -0.016
CH3COCH3 Acetone 1.520 -0.015
CH2CHF Ethene, fluoro- 1.329 -0.015
CH2CHCHO Acrolein 1.341 -0.015
CH3CSNH2 Ethanethioamide 1.512 -0.014
C2H5CN ethyl cyanide 1.468 -0.014
CH3CHClCH3 Propane, 2-chloro- 1.522 -0.014
CH2CS Thioketene 1.314 -0.014
C2H5Br Ethyl bromide 1.518 -0.013
C3H4 cyclopropene 1.509 -0.013
C4H4Se selenophene 1.433 -0.013
CH3CH2CHO Propanal 1.509 -0.012
CH2CHCH2F Allyl Fluoride 1.333 -0.012
C6H6 Benzene 1.397 -0.012
C2H2+ acetylene cation 1.253 -0.012
C4H8O2 Ethyl acetate 1.515 -0.012
C4H8O2 Ethyl acetate 1.508 -0.012
C3H4 cyclopropene 1.296 -0.011
C4H4O Furan 1.361 -0.011
CH2CCH2 allene 1.308 -0.011
CH3CH2CHO Propanal 1.523 -0.011
CH3CCH propyne 1.460 -0.011
C2H2N2O Furazan 1.421 -0.010
CH3CCH propyne 1.207 -0.010
C2H3NO Nitrosoethylene 1.335 -0.010
C2H2O2 Ethanedial 1.526 -0.009
CH3CN Acetonitrile 1.458 -0.009
CH2CO Ketene 1.314 -0.009
HCCF Fluoroacetylene 1.198 -0.009
C2H2 Acetylene 1.203 -0.008
CH3CHO Acetaldehyde 1.501 -0.008
C3H8 Propane 1.526 -0.008
CH3CH2OH Ethanol 1.512 -0.006
C3H6 Cyclopropane 1.501 -0.006
C4H4O Furan 1.431 -0.006
SiC2 Silicon dicarbide 1.265 -0.004
CH3CHF2 Ethane, 1,1-difluoro- 1.498 -0.003
CH2CHCH2F Allyl Fluoride 1.488 -0.003
C2H4O Ethylene oxide 1.459 -0.003
CH2CHCHO Acrolein 1.468 -0.003
C2H5CN ethyl cyanide 1.526 -0.002
C4 Carbon tetramer 1.304 -0.001
CH2CHCH3 Propene 1.488 0.001
C2H4F2 1,2-difluoroethane 1.493 0.003
C3O2 Carbon suboxide 1.251 0.018
C4H6 1-Methylcyclopropene 1.300 0.196
C4H6 1-Methylcyclopropene 1.476 0.769