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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
C11.94401.76501.76501.7650
Br21.94403.02513.02513.0251
Cl31.76503.02512.88702.8870
Cl41.76503.02512.88702.8870
Cl51.76503.02512.88702.8870

Calculated geometries for CBrCl3 (Methane, bromotrichloro-).


References
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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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