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

Listing of experimental geometry data for CF3I (trifluoroiodomethane)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
  1.52325  
Rotational Constants from 1980Cox/Dux:339
Calculated rotational constants for CF3I (trifluoroiodomethane).

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 1.329 1 3 1987Kuchitsu(II/15)
rCI 2.144 1 2 1987Kuchitsu(II/15)
aFCF 108.42 3 1 4 1987Kuchitsu(II/15)
aFCI 110.5 2 1 3 1987Kuchitsu(II/15) by symmetry
picture of trifluoroiodomethane

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-I 1

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 -1.1752
I2 0.0000 0.0000 0.9686
F3 0.0000 1.2439 -1.6402
F4 1.0773 -0.6220 -1.6402
F5 -1.0773 -0.6220 -1.6402

Atom - Atom Distances (Å)
  C1 I2 F3 F4 F5
C12.14381.32801.32801.3280
I22.14382.89022.89022.8902
F31.32802.89022.15452.1545
F41.32802.89022.15452.1545
F51.32802.89022.15452.1545

Calculated geometries for CF3I (trifluoroiodomethane).


References
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squib reference DOI
1980Cox/Dux:339 AP Cox, G Duxbury, JA Hardy, Y Kawashima "Microwave spectra of CF3Br and CF3I. Structures and Dipole Moments" J.C.S Faraday II, 1980, 76, 339-350 10.1039/f29807600339
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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