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

Listing of experimental geometry data for CF3 (Trifluoromethyl radical)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
  0.36362  
Rotational Constants from 1982End/Yam:3376
Calculated rotational constants for CF3 (Trifluoromethyl radical).

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 1.318 1 2 1998Kuc
aFCF 110.76 2 1 3 1998Kuc
aXCF 108.15 255 1 2 1998Kuc from symmetry. X is on symmetry axis
picture of Trifluoromethyl radical

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

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.3359
F2 0.0000 1.2524 -0.0746
F3 1.0846 -0.6262 -0.0746
F4 -1.0846 -0.6262 -0.0746

Atom - Atom Distances (Å)
  C1 F2 F3 F4
C11.31801.31801.3180
F21.31802.16932.1693
F31.31802.16932.1693
F41.31802.16932.1693

Calculated geometries for CF3 (Trifluoromethyl radical).


References
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squib reference DOI
1982End/Yam:3376 Endo, Y.; Yamada, C.; Saito, S; Hirota, E. "The microwave specttrum of the trifluoromethyl radical." Journal of Chemical Physics. 77, 3376-3382 (1982) 10.1063/1.444279
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998  

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