National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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
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

Calculated geometries for CF3CN (Acetonitrile, trifluoro-).
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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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