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 CF3Cl (Methane, chlorotrifluoro-)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.19130 0.11126 0.11126
Rotational Constants from 1985Haj/Pas:233, 1982Car/Mus:286
Calculated rotational constants for CF3Cl (Methane, chlorotrifluoro-).

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 1.752 1 2 1987Kuchitsu(II/15)
rCF 1.325 1 3 1987Kuchitsu(II/15)
aFCF 108.6 3 1 4 1987Kuchitsu(II/15)
aFCCl 110.3 2 1 3 1987Kuchitsu(II/15) by symmetry
picture of Methane, chlorotrifluoro-

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-F 3
C-Cl 1

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 -0.3471
Cl2 0.0000 0.0000 1.4049
F3 0.0000 1.2425 -0.8074
F4 1.0760 -0.6212 -0.8074
F5 -1.0760 -0.6212 -0.8074

Atom - Atom Distances (Å)

  C1 Cl2 F3 F4 F5

Calculated geometries for CF3Cl (Methane, chlorotrifluoro-).
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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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