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

Listing of experimental geometry data for PF3 (Phosphorus trifluoride)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
Rotational Constants from 1966Herzberg
Calculated rotational constants for PF3 (Phosphorus trifluoride).

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
rPF 1.561 1 2 1998Kuc
aFPF 97.7 2 1 3 1998Kuc
aXPF 119.6 255 1 2 1998Kuc From symmetry. X is on symmetry axis.
picture of Phosphorus trifluoride

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

Atom x (Å) y (Å) z (Å)
P1 0.0000 0.0000 0.4602
F2 0.0000 1.3578 -0.2557
F3 1.1759 -0.6789 -0.2557
F4 -1.1759 -0.6789 -0.2557

Atom - Atom Distances (Å)
  P1 F2 F3 F4

Calculated geometries for PF3 (Phosphorus trifluoride).

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squib reference DOI
1966Herzberg Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966  
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998  

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