National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.G.1.a.

Compare Calculated Bonds for F-H

PBEPBE/6-31G

Histogram of Bond lengths (in Å) vs number of species


Values greater than 1.18 are in the 1.18 bin. Values less than 0.94 are in the 0.94 bin.

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0.94 0.96 0.98 1.00 1.02 1.04 1.06 1.08 1.10 1.12 1.14 1.16 1.18
bond lengths (Å)

Summary: (Å)

Average bond length Standard deviation
1.049 0.100

  Species Name Bond Length (Å)
Lowest value DF Hydrofluoric acid-d 0.958
Highest value FHF- FHF- 1.188

Calculated Bond lengths
Click on entry for all calculated results.

Species Name Bond Length (Å) Atom1 index Atom2 index
HF Hydrogen fluoride 0.958 1 2
DF Hydrofluoric acid-d 0.958 1 2
H2F+ dihydrogen fluoride cation 1.001 1 2
    1.001 1 3
FHF- FHF- 1.188 1 2
    1.188 1 3