National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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

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

return to home page

II.A.3. (XII.A.1.)

Listing of experimental geometry data for ClF3 (Chlorine trifluoride)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.45857 0.15383 0.11504
Rotational Constants from 1953Smith:609
Calculated rotational constants for ClF3 (Chlorine trifluoride).

Point Group C2v

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
rFCl 1.597 1 2 2001Muller:1570 re structure
rFCl 1.697 1 3 2001Muller:1570 re structure
aFClF 87.45 2 1 3 2001Muller:1570 re structure
aFClF 174.9 3 1 4 2001Muller:1570 from symmetry assuming planar
picture of Chlorine trifluoride

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
F-Cl 3

Atom x (Å) y (Å) z (Å)
Cl1 0.0000 0.0000 0.3572
F2 0.0000 0.0000 -1.2408
F3 0.0000 1.6964 0.2831
F4 0.0000 -1.6964 0.2831

Atom - Atom Distances (Å)

  Cl1 F2 F3 F4

Calculated geometries for ClF3 (Chlorine trifluoride).
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
squib reference DOI
1953Smith:609 DF SMith "The Microwave Spectrum and Structure of Chlorine Trifluoride" J. Chem. Phys. 21(4) 609, 1953 10.1063/1.1698976
2001Muller:1570 HSP Muller "The rotational spectrum of chlorine trifluoride, ClF3. Centrifugal distortion analysis, Cl nucklear magnetic shielding tensor, structure, and the harmonic force field" Phys. Chem. Chem. Phys. 2001, 3 1570-1575 10.1039/b100527h

Got a better number? Please email us at