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18 10 26 16 45

PBEPBE/TZVP for rCF

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


Differences greater than 0.050 are in the 0.050 bin. Differences less than -0.010 are in the -0.010 bin.

histogram chart 10
histogram chart 8
histogram chart 6
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 histogram chart
-0.010 -0.005 0.000 0.005 0.010 0.015 0.020 0.025 0.030 0.035 0.040 0.045 0.050
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CFCl chlorofluoromethylene-0.009
Most positive difference CHF3 Methane, trifluoro-0.024

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CFCl chlorofluoromethylene 1.320 -0.009
C3F6 hexafluoropropene 1.329 -0.006
CH2BrF Methane, bromofluoro- 1.375 -0.005
CF2Cl2 difluorodichloromethane 1.345 -0.001
CHFClBr fluorochlorobromomethane 1.356 0.000
C2H2ClF 1-chloro-1-fluoroethylene 1.341 0.001
HCCF Fluoroacetylene 1.279 0.005
CH2CHF Ethene, fluoro- 1.347 0.010
CHF2CHF2 1,1,2,2-tetrafluoroethane 1.359 0.011
C2H4F2 1,2-difluoroethane 1.390 0.011
CF2CCl2 difluorodichloroethylene 1.315 0.011
F2CCCF2 tetrafluoroallene 1.320 0.013
CF Fluoromethylidyne 1.276 0.013
CF3Br Bromotrifluoromethane 1.327 0.014
CH3F Methyl fluoride 1.383 0.015
CF3COOH trifluoroacetic acid 1.325 0.016
CF3Cl Methane, chlorotrifluoro- 1.325 0.017
CH2CHCH2F Allyl Fluoride 1.382 0.018
CH3CHF2 Ethane, 1,1-difluoro- 1.364 0.020
FCO Carbonyl fluoride 1.326 0.020
CF3OF Trifluoromethylhypofluorite 1.319 0.022
CF2O Carbonic difluoride 1.312 0.022
CH2F2 Methane, difluoro- 1.351 0.022
CF2 Difluoromethylene 1.297 0.024
CHF3 Methane, trifluoro- 1.328 0.024