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
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 CBrCl3 (Methane, bromotrichloro-)

No experimental rotational constants available.
Calculated rotational constants for CBrCl3 (Methane, bromotrichloro-).

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
rCCl 1.765 1 3 1987Kuchitsu(II/15)
rCBr 1.944 1 2 1987Kuchitsu(II/15)
aClCBr 109.2 2 1 3 1987Kuchitsu(II/15)
aClCCl 109.7 3 1 4 1987Kuchitsu(II/15)
picture of Methane, bromotrichloro-

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-Cl 3

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 -0.4178
Br2 0.0000 0.0000 1.5262
Cl3 0.0000 1.6668 -0.9982
Cl4 1.4435 -0.8334 -0.9982
Cl5 -1.4435 -0.8334 -0.9982

Atom - Atom Distances (Å)

  C1 Br2 Cl3 Cl4 Cl5

Calculated geometries for CBrCl3 (Methane, bromotrichloro-).
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squib reference DOI
1987Kuchitsu(II/15) Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.  

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