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	hartrees
Energy at 0K	-542.594274
Energy at 298.15K	-542.595297
HF Energy	-542.594274
Nuclear repulsion energy	320.073178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1915	1692	48.90
2	A'	1350	1192	66.73
3	A'	1297	1146	91.01
4	A'	1131	998	116.73
5	A'	777	686	0.04
6	A'	630	556	47.97
7	A'	535	473	1.91
8	A'	374	330	1.37
9	A'	327	289	0.08
10	A'	165	146	1.32
11	A"	1311	1157	115.50
12	A"	677	598	0.80
13	A"	447	395	4.57
14	A"	194	172	1.46
15	A"	23	21	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.086	0.625	0.000
C2	-0.296	-0.969	0.000
O3	-1.442	-1.442	0.000
F4	-1.082	1.375	0.000
F5	0.835	0.941	1.132
F6	0.835	0.941	-1.132
F7	0.835	-1.747	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.6394	2.5701	1.3889	1.3937	1.3937	2.4866
C2	1.6394		1.2394	2.4732	2.4922	2.4922	1.3719
O3	2.5701	1.2394		2.8399	3.4846	3.4846	2.2969
F4	1.3889	2.4732	2.8399		2.2682	2.2682	3.6634
F5	1.3937	2.4922	3.4846	2.2682		2.2648	2.9166
F6	1.3937	2.4922	3.4846	2.2682	2.2648		2.9166
F7	2.4866	1.3719	2.2969	3.6634	2.9166	2.9166

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	125.875	C1	C2	F7	111.016
C2	C1	F4	109.232	C2	C1	F5	110.242
C2	C1	F6	110.242	O3	C2	F7	123.108
F4	C1	F5	109.207	F4	C1	F6	109.207
F5	C1	F6	108.688

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

using model chemistry: HSEh1PBE/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	-0.053

	x	y	z	Total
	0.820	0.248	0.000	0.856
CHELPG
AIM
ESP

	x	y	z
x	2.895	0.153	0.000
y	0.153	2.407	0.000
z	0.000	0.000	1.581

<r²>	174.762
(<r²>)^1/2	13.220

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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