National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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 CF3Br (Bromotrifluoromethane)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
Rotational Constants from 1980Cox/Dux:339
Calculated rotational constants for CF3Br (Bromotrifluoromethane).

Point Group C3v

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
rCF 1.327 1 3 1980Cox/Dux:339
rCBr 1.923 1 2 1980Cox/Dux:339
aFCF 108.81 3 1 4 1980Cox/Dux:339
aFCBr 110.12 2 1 3 1980Cox/Dux:339 by symmetry
picture of Bromotrifluoromethane

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-Br 1
C-F 3

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 -0.8088
Br2 0.0000 0.0000 1.1146
F3 0.0000 1.2455 -1.2651
F4 1.0787 -0.6228 -1.2651
F5 -1.0787 -0.6228 -1.2651

Atom - Atom Distances (Å)

  C1 Br2 F3 F4 F5

Calculated geometries for CF3Br (Bromotrifluoromethane).
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squib reference DOI
1980Cox/Dux:339 AP Cox, G Duxbury, JA Hardy, Y Kawashima "Microwave spectra of CF3Br and CF3I. Structures and Dipole Moments" J.C.S Faraday II, 1980, 76, 339-350 10.1039/f29807600339

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