National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
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XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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

Listing of experimental geometry data for BrF3 (Bromine trifluoride)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
0.36163 0.13601 0.09869
Rotational Constants from 1957Mag:223
Calculated rotational constants for BrF3 (Bromine trifluoride).

Point Group C2v

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
rFBr 1.721 1 2 1957Mag:223 F on axis
rFBr 1.810 1 3 1957Mag:223 F off axis
aFBrF 86.21 2 1 3 1957Mag:223
picture of Bromine trifluoride

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
F-Br 3

Atom x (Å) y (Å) z (Å)
Br1 0.0000 0.0000 0.2846
F2 0.0000 0.0000 -1.4364
F3 0.0000 1.8060 0.1649
F4 0.0000 -1.8060 0.1649

Atom - Atom Distances (Å)

  Br1 F2 F3 F4
Br11.72101.81001.8100
F21.72102.41372.4137
F31.81002.41373.6121
F41.81002.41373.6121

Calculated geometries for BrF3 (Bromine trifluoride).
References
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squib reference DOI
1957Mag:223 DW Magnuson "Microwave Spectrum and Molecular Structure of Bromine Trifluoride" J. Chem. Phys. 27, 223, 1957 10.1063/1.1743675

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