National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
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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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