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	hartrees
Energy at 0K	-550.731299
Energy at 298.15K	-550.732884
HF Energy	-550.731299
Nuclear repulsion energy	330.594243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1868	1853	176.92
2	A'	1258	1248	55.90
3	A'	1195	1186	290.26
4	A'	1053	1045	247.05
5	A'	762	756	5.58
6	A'	650	645	36.17
7	A'	556	552	1.24
8	A'	398	395	1.34
9	A'	364	361	0.06
10	A'	215	213	3.01
11	A"	1143	1134	250.27
12	A"	714	708	11.87
13	A"	481	477	4.92
14	A"	218	216	4.24
15	A"	27	27	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.078	0.589	0.000
C2	-0.316	-0.912	0.000
O3	-1.423	-1.367	0.000
F4	-1.031	1.359	0.000
F5	0.818	0.871	1.105
F6	0.818	0.871	-1.105
F7	0.818	-1.670	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5518	2.4647	1.3496	1.3599	1.3599	2.3770
C2	1.5518		1.1966	2.3810	2.3845	2.3845	1.3634
O3	2.4647	1.1966		2.7534	3.3537	3.3537	2.2610
F4	1.3496	2.3810	2.7534		2.2085	2.2085	3.5483
F5	1.3599	2.3845	3.3537	2.2085		2.2109	2.7707
F6	1.3599	2.3845	3.3537	2.2085	2.2109		2.7707
F7	2.3770	1.3634	2.2610	3.5483	2.7707	2.7707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.993	C1	C2	F7	109.078
C2	C1	F4	110.105	C2	C1	F5	109.784
C2	C1	F6	109.784	O3	C2	F7	123.929
F4	C1	F5	109.192	F4	C1	F6	109.192
F5	C1	F6	108.758

All results from a given calculation for CF₃COF (trifluoroacetyl fluoride)

using model chemistry: BLYP/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.697
2	C	0.474
3	O	-0.327
4	F	-0.207
5	F	-0.217
6	F	-0.217
7	F	-0.202

	x	y	z	Total
	0.665	0.408	0.000	0.780
CHELPG
AIM
ESP

	x	y	z
x	4.421	0.223	0.000
y	0.223	3.860	0.000
z	0.000	0.000	3.006

<r²>	166.428
(<r²>)^1/2	12.901

All results from a given calculation for CF3COF (trifluoroacetyl fluoride)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for CF₃COF (trifluoroacetyl fluoride)