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
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
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 CBr4 (Carbon tetrabromide)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.02124 0.02124 0.02124
Rotational Constants from 1995Kuchitsu(II/23)
Calculated rotational constants for CBr4 (Carbon tetrabromide).

Point Group Td

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
rCBr 1.942 1 2 1995Kuchitsu(II/23) rg value
aBrCBr 109.4712 2 1 3 symmetry
picture of Carbon tetrabromide

Bond descriptions

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

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.0000
Br2 1.1212 1.1212 1.1212
Br3 -1.1212 -1.1212 1.1212
Br4 -1.1212 1.1212 -1.1212
Br5 1.1212 -1.1212 -1.1212

Atom - Atom Distances (Å)

  C1 Br2 Br3 Br4 Br5

Calculated geometries for CBr4 (Carbon tetrabromide).
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squib reference DOI
1995Kuchitsu(II/23) Kuchitsu (ed.), Landolt-Bornstein: Group II: Molecules and Radicals Volume 23: Structure Data for Free Polyatomic Molecules. Springer. Berlin. 1995  

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