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	hartrees
Energy at 0K	-550.360789
Energy at 298.15K	-550.362590
HF Energy	-549.995700
Nuclear repulsion energy	334.953994

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1945	1846	178.41
2	A'	1375	1305	82.65
3	A'	1296	1230	298.58
4	A'	1130	1073	265.73
5	A'	812	771	5.65
6	A'	685	650	46.10
7	A'	590	560	1.66
8	A'	422	400	2.01
9	A'	386	366	0.07
10	A'	224	213	3.61
11	A"	1244	1180	267.66
12	A"	758	719	13.25
13	A"	509	483	7.90
14	A"	232	220	5.62
15	A"	38	36	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.077	0.581	0.000
C2	-0.309	-0.902	0.000
O3	-1.409	-1.349	0.000
F4	-1.016	1.342	0.000
F5	0.808	0.859	1.090
F6	0.808	0.859	-1.090
F7	0.808	-1.646	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5329	2.4362	1.3313	1.3409	1.3409	2.3442
C2	1.5329		1.1876	2.3526	2.3524	2.3524	1.3415
O3	2.4362	1.1876		2.7193	3.3128	3.3128	2.2365
F4	1.3313	2.3526	2.7193		2.1786	2.1786	3.5002
F5	1.3409	2.3524	3.3128	2.1786		2.1795	2.7313
F6	1.3409	2.3524	3.3128	2.1786	2.1795		2.7313
F7	2.3442	1.3415	2.2365	3.5002	2.7313	2.7313

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.678	C1	C2	F7	109.099
C2	C1	F4	110.247	C2	C1	F5	109.700
C2	C1	F6	109.700	O3	C2	F7	124.223
F4	C1	F5	109.225	F4	C1	F6	109.225
F5	C1	F6	108.718

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

using model chemistry: B2PLYP/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	0.815
2	C	0.531
3	O	-0.343
4	F	-0.246
5	F	-0.258
6	F	-0.258
7	F	-0.241

	x	y	z	Total
	0.650	0.374	0.000	0.750
CHELPG
AIM
ESP

	x	y	z
x	4.209	0.208	0.000
y	0.208	3.550	0.000
z	0.000	0.000	2.858

<r²>	162.924
(<r²>)^1/2	12.764

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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