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	hartrees
Energy at 0K	-550.822561
Energy at 298.15K	-550.824455
HF Energy	-550.822561
Nuclear repulsion energy	336.865176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1993	1907	235.17
2	A'	1362	1303	89.70
3	A'	1278	1223	348.37
4	A'	1125	1076	300.36
5	A'	822	787	6.84
6	A'	703	673	48.26
7	A'	597	572	1.69
8	A'	429	411	2.07
9	A'	388	371	0.08
10	A'	226	216	3.90
11	A"	1223	1170	306.16
12	A"	779	745	18.35
13	A"	521	499	8.00
14	A"	238	228	6.11
15	A"	41	39	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.076	0.582	0.000
C2	-0.304	-0.906	0.000
O3	-1.390	-1.347	0.000
F4	-1.013	1.330	0.000
F5	0.800	0.865	1.081
F6	0.800	0.865	-1.081
F7	0.800	-1.646	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5364	2.4235	1.3210	1.3316	1.3316	2.3432
C2	1.5364		1.1722	2.3459	2.3508	2.3508	1.3292
O3	2.4235	1.1722		2.7036	3.2955	3.2955	2.2107
F4	1.3210	2.3459	2.7036		2.1615	2.1615	3.4850
F5	1.3316	2.3508	3.2955	2.1615		2.1627	2.7343
F6	1.3316	2.3508	3.2955	2.1615	2.1627		2.7343
F7	2.3432	1.3292	2.2107	3.4850	2.7343	2.7343

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.420	C1	C2	F7	109.496
C2	C1	F4	110.141	C2	C1	F5	109.895
C2	C1	F6	109.895	O3	C2	F7	124.084
F4	C1	F5	109.142	F4	C1	F6	109.142
F5	C1	F6	108.595

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

using model chemistry: mPW1PW91/6-311G**

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	0.615
2	C	0.343
3	O	-0.240
4	F	-0.173
5	F	-0.186
6	F	-0.186
7	F	-0.173

	x	y	z	Total
	0.578	0.318	0.000	0.660
CHELPG
AIM
ESP

	x	y	z
x	4.132	0.201	0.000
y	0.201	3.457	0.000
z	0.000	0.000	2.813

<r²>	162.002
(<r²>)^1/2	12.728

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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