return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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

18 10 26 16 45

QCISD/6-31G(2df,p) for rCF

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


Differences greater than 0.025 are in the 0.025 bin. Differences less than -0.035 are in the -0.035 bin.

histogram chart 10
histogram chart 8 histogram chart
histogram chart 6 histogram chart
histogram chart 4 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
-0.035 -0.030 -0.025 -0.020 -0.015 -0.010 -0.005 0.000 0.005 0.010 0.015 0.020 0.025
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CFCl chlorofluoromethylene-0.031
Most positive difference CF2 Difluoromethylene0.001

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CFCl chlorofluoromethylene 1.320 -0.031
C3F6 hexafluoropropene 1.329 -0.025
CF2Cl2 difluorodichloromethane 1.345 -0.024
C2H5F fluoroethane 1.398 -0.023
CH2BrF Methane, bromofluoro- 1.375 -0.023
CHF2Cl difluorochloromethane 1.350 -0.021
C2H2ClF 1-chloro-1-fluoroethylene 1.341 -0.021
CH2FCl fluorochloromethane 1.370 -0.021
C2H4F2 1,2-difluoroethane 1.390 -0.017
CHFClBr fluorochlorobromomethane 1.356 -0.017
CBrClF2 Methane, bromochlorodifluoro- 1.340 -0.017
CHF2CHF2 1,1,2,2-tetrafluoroethane 1.359 -0.015
CH2CHF Ethene, fluoro- 1.347 -0.012
CF2CCl2 difluorodichloroethylene 1.315 -0.011
CH3F Methyl fluoride 1.383 -0.011
CH2CF2 Ethene, 1,1-difluoro- 1.315 -0.011
CH3CHF2 Ethane, 1,1-difluoro- 1.364 -0.010
C2H2F2 Ethene, 1,2-difluoro-, (E)- 1.344 -0.010
CF3Cl Methane, chlorotrifluoro- 1.325 -0.009
CH2CHCH2F Allyl Fluoride 1.382 -0.009
CF3COOH trifluoroacetic acid 1.325 -0.008
CF3Br Bromotrifluoromethane 1.327 -0.008
FCO Carbonyl fluoride 1.326 -0.007
CF2O Carbonic difluoride 1.312 -0.007
CF3OF Trifluoromethylhypofluorite 1.319 -0.007
HCCF Fluoroacetylene 1.279 -0.005
CH2F2 Methane, difluoro- 1.351 -0.004
C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1.335 -0.004
HFCO formyl fluoride 1.338 -0.002
CHF3 Methane, trifluoro- 1.328 -0.002
CF Fluoromethylidyne 1.276 -0.002
CH3COF Acetyl fluoride 1.348 -0.001
FCN Cyanogen fluoride 1.262 0.001
CF2 Difluoromethylene 1.297 0.001