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Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
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XIII Vibrations
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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 CF3COOH (trifluoroacetic acid)

No experimental rotational constants available.
Calculated rotational constants for CF3COOH (trifluoroacetic acid).

Point Group Cs

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 1.325 1 5 1987Kuchitsu(II/15)
rCC 1.546 1 2 1987Kuchitsu(II/15) ra
rCO 1.192 2 4 1987Kuchitsu(II/15) ra
rCO 1.353 2 3 1987Kuchitsu(II/15)
rOH 0.960 3 8 1987Kuchitsu(II/15) assumed
aCCO 126.8 1 2 4 1987Kuchitsu(II/15)
aCCO 111.1 1 2 3 1987Kuchitsu(II/15)
aHOC 107 1 2 3 1987Kuchitsu(II/15) assumed
aCCF 109.5 2 1 5 1987Kuchitsu(II/15)
aFCF 109.4 5 1 6 1987Kuchitsu(II/15)
picture of trifluoroacetic acid

Bond descriptions

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

Atom x (Å) y (Å) z (Å)
C1 0.0912 0.6158 0.0000
C2 -0.2945 -0.8813 0.0000
O3 0.8063 -1.6679 0.0000
O4 -1.3969 -1.3346 0.0000
F5 -1.0079 1.3557 0.0000
F6 0.8063 0.8883 1.0817
F7 0.8063 0.8883 -1.0817
H8 0.5010 -2.5780 0.0000

Atom - Atom Distances (Å)

  C1 C2 O3 O4 F5 F6 F7 H8

Calculated geometries for CF3COOH (trifluoroacetic acid).
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squib reference DOI
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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