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	hartrees
Energy at 0K	-545.359188
Energy at 298.15K	-545.361208
HF Energy	-545.359188
Nuclear repulsion energy	336.585537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2094	1890	184.13
2	A'	1454	1313	320.00
3	A'	1450	1309	39.00
4	A'	1247	1126	295.97
5	A'	850	767	1.74
6	A'	724	653	74.71
7	A'	620	560	5.20
8	A'	451	407	5.67
9	A'	403	364	0.16
10	A'	226	204	7.22
11	A"	1407	1270	256.72
12	A"	826	746	15.96
13	A"	533	481	21.61
14	A"	248	224	11.00
15	A"	45	41	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.073	0.572	0.000
C2	-0.305	-0.888	0.000
O3	-1.389	-1.339	0.000
F4	-1.030	1.323	0.000
F5	0.806	0.856	1.087
F6	0.806	0.856	-1.087
F7	0.806	-1.634	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5074	2.4060	1.3345	1.3417	1.3417	2.3248
C2	1.5074		1.1749	2.3269	2.3359	2.3359	1.3386
O3	2.4060	1.1749		2.6865	3.2896	3.2896	2.2154
F4	1.3345	2.3269	2.6865		2.1844	2.1844	3.4813
F5	1.3417	2.3359	3.2896	2.1844		2.1733	2.7173
F6	1.3417	2.3359	3.2896	2.1844	2.1733		2.7173
F7	2.3248	1.3386	2.2154	3.4813	2.7173	2.7173

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.096	C1	C2	F7	109.406
C2	C1	F4	109.775	C2	C1	F5	110.010
C2	C1	F6	110.010	O3	C2	F7	123.499
F4	C1	F5	109.421	F4	C1	F6	109.421
F5	C1	F6	108.178

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

using model chemistry: HF/3-21G*

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	1.117
2	C	0.826
3	O	-0.480
4	F	-0.365
5	F	-0.367
6	F	-0.367
7	F	-0.364

	x	y	z	Total
	0.371	0.301	0.000	0.477
CHELPG
AIM
ESP

	x	y	z
x	3.322	0.233	0.000
y	0.233	2.349	0.000
z	0.000	0.000	1.950

<r²>	162.374
(<r²>)^1/2	12.743

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

using model chemistry: HF/3-21G*

States and conformations

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