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18 10 26 16 45

MP4/daug-cc-pVTZ for rCC

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


Differences greater than 0.045 are in the 0.045 bin. Differences less than -0.015 are in the -0.015 bin.

histogram chart 10
histogram chart 8
histogram chart 6 histogram chart
histogram chart 4 histogram chart histogram chart
histogram chart 2 histogram chart histogram chart histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-0.015 -0.010 -0.005 0.000 0.005 0.010 0.015 0.020 0.025 0.030 0.035 0.040 0.045
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CH2CHCH3 Propene-0.013
Most positive difference C3O2 Carbon suboxide0.031

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH2CHCH3 Propene 1.353 -0.013
C2H6 Ethane 1.536 -0.006
C2H2N2O Furazan 1.421 -0.004
CH3CH2SH ethanethiol 1.529 -0.003
C2H4 Ethylene 1.339 -0.001
CH3CH2CHO Propanal 1.509 0.000
CH3CH2CHO Propanal 1.523 0.001
C2H4S Thiirane 1.484 0.001
C2H2+ acetylene cation 1.253 0.003
CH2CHCH2F Allyl Fluoride 1.333 0.004
CH3CHO Acetaldehyde 1.501 0.005
CH3CCH propyne 1.460 0.005
CH2CS Thioketene 1.314 0.007
C3H4 cyclopropene 1.509 0.007
CH3CN Acetonitrile 1.458 0.007
C3H4 cyclopropene 1.296 0.007
C2H4O Ethylene oxide 1.459 0.008
CH2CO Ketene 1.314 0.008
CH2CHCH2F Allyl Fluoride 1.488 0.009
CH3CCH propyne 1.207 0.009
C4 Carbon tetramer 1.304 0.010
CH2CHCH3 Propene 1.488 0.014
C2H4F2 1,2-difluoroethane 1.501 0.015
C3O2 Carbon suboxide 1.251 0.031