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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)
rHO 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
C11.54602.39312.45331.32501.32501.32503.2200
C21.54601.35301.19202.34802.34802.34801.8740
O32.39311.35302.22833.52622.77562.77560.9600
O42.45331.19202.22832.71833.31153.31152.2690
F51.32502.34803.52622.71832.16332.16334.2132
F61.32502.34802.77563.31152.16332.16333.6440
F71.32502.34802.77563.31152.16332.16333.6440
H83.22001.87400.96002.26904.21323.64403.6440

Calculated geometries for CF3COOH (trifluoroacetic acid).


References
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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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