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Compare Bonds

18 10 26 16 45

MP4=FULL/daug-cc-pVDZ for rCC

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


Differences greater than 0.055 are in the 0.055 bin. Differences less than -0.005 are in the -0.005 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 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-0.005 0.000 0.005 0.010 0.015 0.020 0.025 0.030 0.035 0.040 0.045 0.050 0.055
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference C2H6 Ethane0.003
Most positive difference C3O2 Carbon suboxide0.046

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C2H6 Ethane 1.536 0.003
CH3CH2SH ethanethiol 1.529 0.006
C4H4Se selenophene 1.433 0.008
CH3CSNH2 Ethanethioamide 1.512 0.009
CH3CH2CHO Propanal 1.523 0.010
CH3CH2CHO Propanal 1.509 0.010
C2H4S Thiirane 1.484 0.010
CH3CHO Acetaldehyde 1.501 0.014
C2H4 Ethylene 1.339 0.014
CH2CHCH2F Allyl Fluoride 1.488 0.018
CH3CCH propyne 1.460 0.018
CH2CHCH2F Allyl Fluoride 1.333 0.019
CH3CN Acetonitrile 1.458 0.020
C2H2+ acetylene cation 1.253 0.020
C2H4O Ethylene oxide 1.459 0.021
C3H4 cyclopropene 1.509 0.021
CH2CS Thioketene 1.314 0.022
C2H4F2 1,2-difluoroethane 1.501 0.023
CH2CO Ketene 1.314 0.024
C3H4 cyclopropene 1.296 0.025
CH3CCH propyne 1.207 0.026
C4 Carbon tetramer 1.304 0.028
C3O2 Carbon suboxide 1.251 0.046