return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Compare Bonds

mPW1PW91/aug-cc-pVDZ for rCF

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


Differences greater than 0.040 are in the 0.040 bin. Differences less than -0.020 are in the -0.020 bin.

histogram chart 12
histogram chart 10 histogram chart
histogram chart 8 histogram chart histogram chart
histogram chart 6 histogram chart histogram chart
histogram chart 4 histogram chart histogram chart histogram chart histogram chart
histogram chart 2 histogram chart histogram chart 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 histogram chart
-0.020 -0.015 -0.010 -0.005 0.000 0.005 0.010 0.015 0.020 0.025 0.030 0.035 0.040
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
CF2Cl2 difluorodichloromethane 1.345 -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 -0.006
CFCl3 Trichloromonofluoromethane 1.345 -0.004
C2F4 Tetrafluoroethylene 1.319 -0.001
CF2CCl2 difluorodichloroethylene 1.315 -0.001
F2CCCF2 tetrafluoroallene 1.320 -0.000
CH2CF2 Ethene, 1,1-difluoro- 1.323 -0.000
CH2CHF Ethene, fluoro- 1.347 0.001
CF3 Trifluoromethyl radical 1.318 0.004
CF3 Trifluoromethyl radical 1.318 0.004
CF3Cl Methane, chlorotrifluoro- 1.325 0.005
CF3Cl Methane, chlorotrifluoro- 1.325 0.005
CH3F Methyl fluoride 1.383 0.006
CF2O Carbonic difluoride 1.312 0.006
CH3F Methyl fluoride 1.383 0.007
CF3CN Acetonitrile, trifluoro- 1.328 0.007
CF3CN Acetonitrile, trifluoro- 1.328 0.007
CF3OF Trifluoromethylhypofluorite 1.319 0.007
FCO Carbonyl fluoride 1.326 0.007
CF Fluoromethylidyne 1.276 0.007
CF3OF Trifluoromethylhypofluorite 1.319 0.008
CH3CHF2 Ethane, 1,1-difluoro- 1.364 0.008
CHF3 Methane, trifluoro- 1.332 0.008
CHF3 Methane, trifluoro- 1.332 0.008
HCF Fluoromethylene 1.305 0.011
CF4 Carbon tetrafluoride 1.315 0.011
CH3CF3 Ethane, 1,1,1-trifluoro- 1.340 0.011
CH3CF3 Ethane, 1,1,1-trifluoro- 1.340 0.011
CF2 Difluoromethylene 1.297 0.011
CH2F2 Methane, difluoro- 1.351 0.012
C2F6 hexafluoroethane 1.320 0.013
C2F6 hexafluoroethane 1.320 0.013
CH3COF Acetyl fluoride 1.348 0.018
C4F6 perfluorobutadiene 1.323 0.020
CF2 Difluoromethylene 1.297 0.022
C4F6 perfluorobutadiene 1.323 0.026