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	hartrees
Energy at 0K	-550.641115
Energy at 298.15K	-550.642940
HF Energy	-550.641115
Nuclear repulsion energy	393.166677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2004	1901	214.11
2	A'	1382	1311	74.94
3	A'	1313	1246	317.98
4	A'	1151	1092	278.17
5	A'	823	781	5.02
6	A'	697	662	49.13
7	A'	595	565	1.56
8	A'	425	403	1.96
9	A'	387	367	0.10
10	A'	225	213	3.52
11	A"	1260	1195	274.73
12	A"	769	730	15.23
13	A"	515	489	7.96
14	A"	232	220	5.60
15	A"	34	32	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.078	0.589	0.000
C2	-0.300	-0.910	0.000
O3	-1.395	-1.351	0.000
F4	-1.017	1.330	0.000
F5	0.802	0.866	1.085
F6	0.802	0.866	-1.085
F7	0.802	-1.648	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5456	2.4360	1.3228	1.3334	1.3334	2.3505
C2	1.5456		1.1802	2.3518	2.3550	2.3550	1.3263
O3	2.4360	1.1802		2.7079	3.3045	3.3045	2.2165
F4	1.3228	2.3518	2.7079		2.1682	2.1682	3.4894
F5	1.3334	2.3550	3.3045	2.1682		2.1708	2.7382
F6	1.3334	2.3550	3.3045	2.1682	2.1708		2.7382
F7	2.3505	1.3263	2.2165	3.4894	2.7382	2.7382

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.153	C1	C2	F7	109.623
C2	C1	F4	109.909	C2	C1	F5	109.551
C2	C1	F6	109.551	O3	C2	F7	124.224
F4	C1	F5	109.420	F4	C1	F6	109.420
F5	C1	F6	108.972

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

using model chemistry: wB97X-D/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	0.794
2	C	0.545
3	O	-0.363
4	F	-0.240
5	F	-0.252
6	F	-0.252
7	F	-0.233

	x	y	z	Total
	0.760	0.407	0.000	0.862
CHELPG
AIM
ESP

	x	y	z
x	4.138	0.224	0.000
y	0.224	3.540	0.000
z	0.000	0.000	2.843

<r²>	162.163
(<r²>)^1/2	12.734

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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