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	hartrees
Energy at 0K	-542.557301
Energy at 298.15K	-542.558336
HF Energy	-542.557301
Nuclear repulsion energy	320.284316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1920	1694	49.11
2	A'	1354	1195	66.56
3	A'	1302	1149	91.00
4	A'	1135	1001	116.87
5	A'	779	687	0.04
6	A'	631	557	48.03
7	A'	537	474	1.93
8	A'	375	331	1.38
9	A'	328	290	0.08
10	A'	166	146	1.33
11	A"	1315	1160	115.64
12	A"	679	599	0.80
13	A"	448	395	4.60
14	A"	195	172	1.48
15	A"	24	21	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.086	0.624	0.000
C2	-0.295	-0.969	0.000
O3	-1.441	-1.441	0.000
F4	-1.082	1.374	0.000
F5	0.834	0.941	1.132
F6	0.834	0.941	-1.132
F7	0.834	-1.746	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.6384	2.5685	1.3879	1.3927	1.3927	2.4851
C2	1.6384		1.2389	2.4715	2.4904	2.4904	1.3707
O3	2.5685	1.2389		2.8378	3.4823	3.4823	2.2954
F4	1.3879	2.4715	2.8378		2.2667	2.2667	3.6610
F5	1.3927	2.4904	3.4823	2.2667		2.2632	2.9148
F6	1.3927	2.4904	3.4823	2.2667	2.2632		2.9148
F7	2.4851	1.3707	2.2954	3.6610	2.9148	2.9148

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	125.857	C1	C2	F7	111.042
C2	C1	F4	109.229	C2	C1	F5	110.236
C2	C1	F6	110.236	O3	C2	F7	123.101
F4	C1	F5	109.213	F4	C1	F6	109.213
F5	C1	F6	108.690

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

using model chemistry: PBE1PBE/STO-3G

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	0.279
2	C	0.204
3	O	-0.171
4	F	-0.084
5	F	-0.088
6	F	-0.088
7	F	-0.052

	x	y	z	Total
	0.822	0.248	0.000	0.859
CHELPG
AIM
ESP

	x	y	z
x	2.886	0.152	0.000
y	0.152	2.393	0.000
z	0.000	0.000	1.575

<r²>	174.559
(<r²>)^1/2	13.212

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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