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	hartrees
Energy at 0K	-550.101640
Energy at 298.15K	-550.103342
HF Energy	-550.101640
Nuclear repulsion energy	329.997433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1900	1816	166.83
2	A'	1327	1268	79.57
3	A'	1257	1202	246.28
4	A'	1104	1056	235.14
5	A'	782	747	4.19
6	A'	655	626	50.41
7	A'	568	542	3.32
8	A'	409	391	4.20
9	A'	378	361	0.04
10	A'	221	211	4.88
11	A"	1209	1155	241.86
12	A"	734	702	10.72
13	A"	478	457	12.72
14	A"	229	219	7.09
15	A"	37	36	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.074	0.573	0.000
C2	-0.315	-0.895	0.000
O3	-1.422	-1.353	0.000
F4	-1.044	1.356	0.000
F5	0.823	0.863	1.115
F6	0.823	0.863	-1.115
F7	0.823	-1.666	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5190	2.4390	1.3653	1.3739	1.3739	2.3610
C2	1.5190		1.1983	2.3668	2.3728	2.3728	1.3743
O3	2.4390	1.1983		2.7355	3.3460	3.3460	2.2671
F4	1.3653	2.3668	2.7355		2.2297	2.2297	3.5526
F5	1.3739	2.3728	3.3460	2.2297		2.2293	2.7642
F6	1.3739	2.3728	3.3460	2.2297	2.2293		2.7642
F7	2.3610	1.3743	2.2671	3.5526	2.7642	2.7642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.283	C1	C2	F7	109.273
C2	C1	F4	110.172	C2	C1	F5	110.112
C2	C1	F6	110.112	O3	C2	F7	123.444
F4	C1	F5	108.976	F4	C1	F6	108.976
F5	C1	F6	108.453

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

using model chemistry: PBE1PBE/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	0.775
2	C	0.536
3	O	-0.289
4	F	-0.253
5	F	-0.255
6	F	-0.255
7	F	-0.259

	x	y	z	Total
	0.325	0.245	0.000	0.407
CHELPG
AIM
ESP

	x	y	z
x	4.166	0.165	0.000
y	0.165	3.093	0.000
z	0.000	0.000	2.566

<r²>	167.518
(<r²>)^1/2	12.943

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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