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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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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
A B C
0.19130 0.11126 0.11126
Rotational Constants from 1985Haj/Pas:233
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
C11.75201.32501.32501.3250
Cl21.75202.53742.53742.5374
F31.32502.53742.15202.1520
F41.32502.53742.15202.1520
F51.32502.53742.15202.1520

Calculated geometries for CF3Cl (Methane, chlorotrifluoro-).
References
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squib reference DOI
1985Haj/Pas:233 Haj-Abdallah. M.K.; Pascher, H.; Hafele, H.G.; Ruoff, A.; Essig, H.; "Vibrational Spectra and Force Constants of Symmetric Tops VL [1] Spin Flip Raman Laser Spectra and Rotational Analysis of ((nu)1 + (nu)2) of CF3Cl and CF3Br." Z. Naturforsch. 40, 233-238 (1985) 10.1515/zna-1985-0304
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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