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PBE1PBE/aug-cc-pVDZ for rCF

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 4 histogram chart
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart 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 CFCl chlorofluoromethylene-0.015
Most positive difference C4F6 perfluorobutadiene0.026

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CFCl chlorofluoromethylene 1.320 -0.015
C4F6 perfluorobutadiene 1.323 -0.012
CH2BrF Methane, bromofluoro- 1.375 -0.011
C4F6 perfluorobutadiene 1.323 -0.010
C4F6 perfluorobutadiene 1.323 -0.009
C4F6 perfluorobutadiene 1.323 -0.008
C2H2ClF 1-chloro-1-fluoroethylene 1.341 -0.007
CHFClBr fluorochlorobromomethane 1.356 -0.007
CF2CCl2 difluorodichloroethylene 1.315 -0.001
F2CCCF2 tetrafluoroallene 1.320 -0.000
CH3F Methyl fluoride 1.383 0.005
FCO Carbonyl fluoride 1.326 0.007
CF3OF Trifluoromethylhypofluorite 1.319 0.007
CF Fluoromethylidyne 1.276 0.007
CF3OF Trifluoromethylhypofluorite 1.319 0.008
C4F6 perfluorobutadiene 1.323 0.019
C4F6 perfluorobutadiene 1.323 0.026