National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
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XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
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XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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II.A.3. (XII.A.1.)

Listing of experimental geometry data for B2F4 (Diboron tetrafluoride)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
Rotational Constants from
Calculated rotational constants for B2F4 (Diboron tetrafluoride).

Point Group D2h

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rBB 1.720 1 2 1977Dan/Pat:6484
rBF 1.317 1 3 1977Dan/Pat:6484
aBBF 121.4 1 2 5 1977Dan/Pat:6484
aFBF 117.3 3 1 4 1977Dan/Pat:6484
picture of Diboron tetrafluoride

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
B-B 1
B-F 4

Atom x (Å) y (Å) z (Å)
B1 0.0000 0.0000 0.8600
B2 0.0000 0.0000 -0.8600
F3 0.0000 1.1241 1.5462
F4 0.0000 -1.1241 1.5462
F5 0.0000 -1.1241 -1.5462
F6 0.0000 1.1241 -1.5462

Atom - Atom Distances (Å)

  B1 B2 F3 F4 F5 F6

Calculated geometries for B2F4 (Diboron tetrafluoride).
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squib reference DOI
1977Dan/Pat:6484 DD Danielson, JV Patton, K Hedberg, "The effect of Temperature on the Sturcture of Gaseous Molecules. 3. Molecular Structure and Barrier to Internal Rotation for Diboron Tetrafluoride" JACS 99:20, 1977, 6484 10.1021/ja00462a002

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