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	hartrees
Energy at 0K	-550.533273
Energy at 298.15K	-550.535187
HF Energy	-550.533273
Nuclear repulsion energy	336.424407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1981	1902	240.15
2	A'	1343	1290	81.20
3	A'	1268	1217	356.35
4	A'	1122	1077	291.94
5	A'	819	786	6.96
6	A'	704	676	46.61
7	A'	598	575	1.60
8	A'	429	412	1.99
9	A'	387	372	0.08
10	A'	232	223	3.67
11	A"	1211	1162	311.54
12	A"	775	744	19.01
13	A"	524	503	8.10
14	A"	241	232	6.39
15	A"	46	44	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.077	0.586	0.000
C2	-0.303	-0.911	0.000
O3	-1.389	-1.351	0.000
F4	-1.014	1.330	0.000
F5	0.800	0.870	1.082
F6	0.800	0.870	-1.082
F7	0.800	-1.653	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5445	2.4297	1.3206	1.3319	1.3319	2.3522
C2	1.5445		1.1725	2.3515	2.3579	2.3579	1.3283
O3	2.4297	1.1725		2.7076	3.3013	3.3013	2.2096
F4	1.3206	2.3515	2.7076		2.1613	2.1613	3.4907
F5	1.3319	2.3579	3.3013	2.1613		2.1644	2.7452
F6	1.3319	2.3579	3.3013	2.1613	2.1644		2.7452
F7	2.3522	1.3283	2.2096	3.4907	2.7452	2.7452

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.279	C1	C2	F7	109.693
C2	C1	F4	110.070	C2	C1	F5	109.896
C2	C1	F6	109.896	O3	C2	F7	124.029
F4	C1	F5	109.136	F4	C1	F6	109.136
F5	C1	F6	108.678

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

using model chemistry: HSEh1PBE/TZVP

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	0.388
2	C	0.286
3	O	-0.188
4	F	-0.113
5	F	-0.126
6	F	-0.126
7	F	-0.120

	x	y	z	Total
	0.561	0.301	0.000	0.637
CHELPG
AIM
ESP

	x	y	z
x	4.678	0.214	0.000
y	0.214	4.005	0.000
z	0.000	0.000	3.255

<r²>	162.957
(<r²>)^1/2	12.765

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

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