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

Listing of experimental geometry data for CF3CN (Acetonitrile, trifluoro-)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
0.18809 0.09859 0.09859
Rotational Constants from 1993Cox/Ell:2937
Calculated rotational constants for CF3CN (Acetonitrile, trifluoro-).

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
rCN 1.154 2 3 1993Cox/Ell:2937
rCF 1.328 1 4 1993Cox/Ell:2937
rCC 1.492 1 2 1993Cox/Ell:2937
aFCF 109.23 4 1 5 1993Cox/Ell:2937
aCCF 109.74 2 1 4 1993Cox/Ell:2937 from symmetry
picture of Acetonitrile, trifluoro-

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

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 -0.3406
C2 0.0000 0.0000 1.1518
N3 0.0000 0.0000 2.3054
F4 0.0000 1.2540 -0.7780
F5 1.0860 -0.6270 -0.7780
F6 -1.0860 -0.6270 -0.7780

Atom - Atom Distances (Å)
  C1 C2 N3 F4 F5 F6
C11.49242.64601.32811.32811.3281
C21.49241.15362.30152.30152.3015
N32.64601.15363.32873.32873.3287
F41.32812.30153.32872.17202.1720
F51.32812.30153.32872.17202.1720
F61.32812.30153.32872.17202.1720

Calculated geometries for CF3CN (Acetonitrile, trifluoro-).


References
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squib reference DOI
1993Cox/Ell:2937 AP Cox, MC Ellis, AC Legon, A Wallwork "Microwave spectra, hyperfine splittings and average structures of 3,3,3-trifluoropropyne, CF3CCH, and trifluoroacetonitrile, CF3CN" J. Chem. Soc. Faraday Trans. 89(16), 2937-2944 Aug21 1993 10.1039/ft9938902937

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