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

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

Listing of experimental geometry data for CFCl3 (Trichloromonofluoromethane)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
0.08224 0.08224  
Rotational Constants from 1960Lon/Wil:508
Calculated rotational constants for CFCl3 (Trichloromonofluoromethane).

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
rCF 1.345 1 2 1998Kuc rg value
rCCl 1.764 1 3 1998Kuc rg value
aClCCl 110.5 3 1 4 1998Kuc rg value
aFCCl 108.42 2 1 3 1998Kuc from symmetry
picture of Trichloromonofluoromethane

Bond descriptions


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

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.2472
F2 0.0000 0.0000 1.5922
Cl3 0.0000 1.6732 -0.3101
Cl4 1.4491 -0.8366 -0.3101
Cl5 -1.4491 -0.8366 -0.3101

Atom - Atom Distances (Å)

  C1 F2 Cl3 Cl4 Cl5
C11.34501.76361.76361.7636
F21.34502.53342.53342.5334
Cl31.76362.53342.89812.8981
Cl41.76362.53342.89812.8981
Cl51.76362.53342.89812.8981

Calculated geometries for CFCl3 (Trichloromonofluoromethane).
References
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squib reference DOI
1960Lon/Wil:508 MW Long, Q Williams, TL Weatherly "Micorwave Spectrum of CFCl3" J. Chem. Phys. 33(2), 508, 1960 10.1063/1.1731176
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998  

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