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	hartrees
Energy at 0K	-548.440489
Energy at 298.15K	-548.442293
HF Energy	-548.440489
Nuclear repulsion energy	337.062794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1938	1915	223.61
2	A'	1309	1294	72.99
3	A'	1238	1223	353.15
4	A'	1103	1090	249.14
5	A'	807	797	6.90
6	A'	685	677	42.56
7	A'	584	577	1.55
8	A'	415	410	1.72
9	A'	379	375	0.05
10	A'	221	219	3.54
11	A"	1176	1163	304.46
12	A"	749	741	14.03
13	A"	510	504	6.82
14	A"	228	225	5.60
15	A"	44	43	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.077	0.581	0.000
C2	-0.304	-0.903	0.000
O3	-1.395	-1.345	0.000
F4	-1.011	1.326	0.000
F5	0.801	0.863	1.081
F6	0.801	0.863	-1.081
F7	0.801	-1.643	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5328	2.4241	1.3189	1.3309	1.3309	2.3388
C2	1.5328		1.1768	2.3390	2.3472	2.3472	1.3292
O3	2.4241	1.1768		2.6981	3.2959	3.2959	2.2157
F4	1.3189	2.3390	2.6981		2.1600	2.1600	3.4781
F5	1.3309	2.3472	3.2959	2.1600		2.1623	2.7292
F6	1.3309	2.3472	3.2959	2.1600	2.1623		2.7292
F7	2.3388	1.3292	2.2157	3.4781	2.7292	2.7292

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.422	C1	C2	F7	109.400
C2	C1	F4	109.981	C2	C1	F5	109.893
C2	C1	F6	109.893	O3	C2	F7	124.179
F4	C1	F5	109.201	F4	C1	F6	109.201
F5	C1	F6	108.646

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

using model chemistry: SVWN/TZVP

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	0.288
2	C	0.237
3	O	-0.161
4	F	-0.084
5	F	-0.095
6	F	-0.095
7	F	-0.091

	x	y	z	Total
	0.585	0.302	0.000	0.659
CHELPG
AIM
ESP

	x	y	z
x	4.908	0.218	0.000
y	0.218	4.255	0.000
z	0.000	0.000	3.425

<r²>	162.244
(<r²>)^1/2	12.737

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

using model chemistry: SVWN/TZVP

States and conformations

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