National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

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
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to cccbdb@nist.gov.
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.  

Got a better number? Please email us at cccbdb@nist.gov


Browse
PreviousNext