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18 10 26 16 45

B3PW91/TZVP for rCF

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


Differences greater than 0.030 are in the 0.030 bin. Differences less than -0.030 are in the -0.030 bin.

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

  Species Name Difference (Å)
Most negative difference CFCl chlorofluoromethylene-0.027
Most positive difference CHF3 Methane, trifluoro-0.009

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CFCl chlorofluoromethylene 1.320 -0.027
C3F6 hexafluoropropene 1.329 -0.021
CH2BrF Methane, bromofluoro- 1.375 -0.019
CF2Cl2 difluorodichloromethane 1.345 -0.016
CHFClBr fluorochlorobromomethane 1.356 -0.014
C2H2ClF 1-chloro-1-fluoroethylene 1.341 -0.012
CHF2CHF2 1,1,2,2-tetrafluoroethane 1.359 -0.005
HCCF Fluoroacetylene 1.279 -0.005
C2H4F2 1,2-difluoroethane 1.390 -0.004
CH2CHF Ethene, fluoro- 1.347 -0.004
CF2CCl2 difluorodichloroethylene 1.315 -0.004
F2CCCF2 tetrafluoroallene 1.320 -0.003
CF Fluoromethylidyne 1.276 -0.002
CF3Br Bromotrifluoromethane 1.327 -0.001
CH3F Methyl fluoride 1.383 0.000
FCO Carbonyl fluoride 1.326 0.001
CF3COOH trifluoroacetic acid 1.325 0.001
CF3Cl Methane, chlorotrifluoro- 1.325 0.001
CH2CHCH2F Allyl Fluoride 1.382 0.003
CF2O Carbonic difluoride 1.312 0.003
CF3OF Trifluoromethylhypofluorite 1.319 0.003
CH3CHF2 Ethane, 1,1-difluoro- 1.364 0.004
CF2 Difluoromethylene 1.297 0.005
CH2F2 Methane, difluoro- 1.351 0.007
CHF3 Methane, trifluoro- 1.328 0.009