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	hartrees
Energy at 0K	-550.398250
Energy at 298.15K	-550.400052
HF Energy	-550.023138
Nuclear repulsion energy	333.858399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1928	1836	207.47
2	A'	1340	1276	94.62
3	A'	1248	1188	332.06
4	A'	1089	1037	281.69
5	A'	798	760	8.21
6	A'	677	644	46.38
7	A'	583	555	1.76
8	A'	417	397	2.04
9	A'	381	363	0.08
10	A'	227	217	3.38
11	A"	1193	1136	305.09
12	A"	756	720	16.83
13	A"	505	481	8.54
14	A"	239	228	6.18
15	A"	41	39	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.077	0.583	0.000
C2	-0.311	-0.908	0.000
O3	-1.410	-1.355	0.000
F4	-1.017	1.347	0.000
F5	0.809	0.865	1.093
F6	0.809	0.865	-1.093
F7	0.809	-1.657	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5401	2.4428	1.3345	1.3451	1.3451	2.3560
C2	1.5401		1.1868	2.3627	2.3646	2.3646	1.3474
O3	2.4428	1.1868		2.7308	3.3239	3.3239	2.2396
F4	1.3345	2.3627	2.7308		2.1814	2.1814	3.5152
F5	1.3451	2.3646	3.3239	2.1814		2.1855	2.7487
F6	1.3451	2.3646	3.3239	2.1814	2.1855		2.7487
F7	2.3560	1.3474	2.2396	3.5152	2.7487	2.7487

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.748	C1	C2	F7	109.179
C2	C1	F4	110.352	C2	C1	F5	109.903
C2	C1	F6	109.903	O3	C2	F7	124.073
F4	C1	F5	108.991	F4	C1	F6	108.991
F5	C1	F6	108.668

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

using model chemistry: B2PLYP/6-31+G**

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	0.935
2	C	0.539
3	O	-0.326
4	F	-0.303
5	F	-0.289
6	F	-0.289
7	F	-0.267

	x	y	z	Total
	0.472	0.301	0.000	0.560
CHELPG
AIM
ESP

	x	y	z
x	5.164	0.203	0.000
y	0.203	4.483	0.000
z	0.000	0.000	3.665

<r²>	165.041
(<r²>)^1/2	12.847

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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