return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Experimental Geometries OR Experimental > Geometry > Experimental Geometries

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
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
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to cccbdb@nist.gov.
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.  

Got a better number? Please email us at cccbdb@nist.gov


Browse
PreviousNext