Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CF₃COF (trifluoroacetyl fluoride)

using model chemistry: CCSD(T)=FULL/cc-pVTZ

States and conformations

Geometric Data calculated at CCSD(T)=FULL/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.077	0.582	0.000
C2	-0.304	-0.901	0.000
O3	-1.395	-1.345	0.000
F4	-1.008	1.331	0.000
F5	0.800	0.859	1.080
F6	0.800	0.859	-1.080
F7	0.800	-1.640	0.000

Atom - Atom Distances (Å)

	C1	C2	O3	F4	F5	F6	F7
C1		1.5304	2.4246	1.3186	1.3289	1.3289	2.3362
C2	1.5304		1.1783	2.3400	2.3410	2.3410	1.3284
O3	2.4246	1.1783		2.7036	3.2926	3.2926	2.2148
F4	1.3186	2.3400	2.7036		2.1582	2.1582	3.4777
F5	1.3289	2.3410	3.2926	2.1582		2.1602	2.7223
F6	1.3289	2.3410	3.2926	2.1582	2.1602		2.7223
F7	2.3362	1.3284	2.2148	3.4777	2.7223	2.7223

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	126.558		C1	C2	F7	109.410
C2	C1	F4	110.214		C2	C1	F5	109.721
C2	C1	F6	109.721		O3	C2	F7	124.032
F4	C1	F5	109.211		F4	C1	F6	109.211
F5	C1	F6	108.737