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	hartrees
Energy at 0K	-550.265475
Energy at 298.15K	-550.267098
HF Energy	-550.265475
Nuclear repulsion energy	332.264331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1896	1870	181.99
2	A'	1290	1272	57.39
3	A'	1228	1211	295.86
4	A'	1079	1064	242.19
5	A'	779	768	5.19
6	A'	659	650	38.29
7	A'	564	556	1.29
8	A'	401	396	1.35
9	A'	368	363	0.05
10	A'	212	209	2.95
11	A"	1175	1159	254.06
12	A"	723	713	10.46
13	A"	486	480	5.04
14	A"	216	213	4.06
15	A"	27	27	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.078	0.587	0.000
C2	-0.312	-0.909	0.000
O3	-1.418	-1.361	0.000
F4	-1.026	1.350	0.000
F5	0.814	0.867	1.099
F6	0.814	0.867	-1.099
F7	0.814	-1.660	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5455	2.4556	1.3418	1.3522	1.3522	2.3646
C2	1.5455		1.1948	2.3689	2.3724	2.3724	1.3536
O3	2.4556	1.1948		2.7389	3.3394	3.3394	2.2519
F4	1.3418	2.3689	2.7389		2.1969	2.1969	3.5280
F5	1.3522	2.3724	3.3394	2.1969		2.1983	2.7559
F6	1.3522	2.3724	3.3394	2.1969	2.1983		2.7559
F7	2.3646	1.3536	2.2519	3.5280	2.7559	2.7559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.827	C1	C2	F7	109.123
C2	C1	F4	110.064	C2	C1	F5	109.736
C2	C1	F6	109.736	O3	C2	F7	124.050
F4	C1	F5	109.265	F4	C1	F6	109.265
F5	C1	F6	108.752

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

using model chemistry: PBEPBE/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	0.679
2	C	0.470
3	O	-0.325
4	F	-0.203
5	F	-0.213
6	F	-0.213
7	F	-0.196

	x	y	z	Total
	0.714	0.416	0.000	0.826
CHELPG
AIM
ESP

	x	y	z
x	4.403	0.227	0.000
y	0.227	3.839	0.000
z	0.000	0.000	3.003

<r²>	164.907
(<r²>)^1/2	12.842

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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