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	hartrees
Energy at 0K	-550.707982
Energy at 298.15K	-550.709874
HF Energy	-550.215252
Nuclear repulsion energy	335.852273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1925	1847	197.76
2	A'	1345	1290	86.80
3	A'	1259	1208	317.17
4	A'	1108	1063	268.54
5	A'	811	778	6.79
6	A'	694	666	43.94
7	A'	594	570	1.55
8	A'	425	408	1.74
9	A'	386	370	0.10
10	A'	229	219	3.33
11	A"	1204	1155	279.18
12	A"	773	741	16.78
13	A"	519	498	7.25
14	A"	241	232	5.51
15	A"	46	44	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.077	0.583	0.000
C2	-0.308	-0.907	0.000
O3	-1.398	-1.353	0.000
F4	-1.012	1.338	0.000
F5	0.803	0.865	1.084
F6	0.803	0.865	-1.084
F7	0.803	-1.649	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5392	2.4344	1.3243	1.3351	1.3351	2.3471
C2	1.5392		1.1785	2.3528	2.3558	2.3558	1.3354
O3	2.4344	1.1785		2.7188	3.3080	3.3080	2.2211
F4	1.3243	2.3528	2.7188		2.1661	2.1661	3.4946
F5	1.3351	2.3558	3.3080	2.1661		2.1686	2.7376
F6	1.3351	2.3558	3.3080	2.1661	2.1686		2.7376
F7	2.3471	1.3354	2.2211	3.4946	2.7376	2.7376

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.707	C1	C2	F7	109.269
C2	C1	F4	110.274	C2	C1	F5	109.890
C2	C1	F6	109.890	O3	C2	F7	124.024
F4	C1	F5	109.074	F4	C1	F6	109.074
F5	C1	F6	108.606

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

using model chemistry: B2PLYP/cc-pVTZ

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	0.485
2	C	0.246
3	O	-0.166
4	F	-0.132
5	F	-0.148
6	F	-0.148
7	F	-0.136

	x	y	z	Total
	0.570	0.316	0.000	0.652
CHELPG
AIM
ESP

	x	y	z
x	4.648	0.198	0.000
y	0.198	4.110	0.000
z	0.000	0.000	3.327

<r²>	162.979
(<r²>)^1/2	12.766

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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