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	hartrees
Energy at 0K	-550.824882
Energy at 298.15K	-550.826661
HF Energy	-550.824882
Nuclear repulsion energy	333.641271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1948	1875	231.93
2	A'	1317	1268	83.82
3	A'	1233	1187	341.27
4	A'	1087	1047	283.59
5	A'	795	766	7.49
6	A'	678	652	46.16
7	A'	578	556	1.58
8	A'	414	399	1.92
9	A'	377	363	0.08
10	A'	225	217	3.28
11	A"	1178	1134	303.81
12	A"	754	726	18.43
13	A"	504	485	7.96
14	A"	237	228	5.95
15	A"	41	39	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.077	0.586	0.000
C2	-0.309	-0.912	0.000
O3	-1.404	-1.359	0.000
F4	-1.020	1.346	0.000
F5	0.808	0.871	1.093
F6	0.808	0.871	-1.093
F7	0.808	-1.662	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5468	2.4448	1.3345	1.3455	1.3455	2.3634
C2	1.5468		1.1830	2.3678	2.3711	2.3711	1.3452
O3	2.4448	1.1830		2.7331	3.3261	3.3261	2.2327
F4	1.3345	2.3678	2.7331		2.1816	2.1816	3.5198
F5	1.3455	2.3711	3.3261	2.1816		2.1860	2.7588
F6	1.3455	2.3711	3.3261	2.1816	2.1860		2.7588
F7	2.3634	1.3452	2.2327	3.5198	2.7588	2.7588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.657	C1	C2	F7	109.422
C2	C1	F4	110.310	C2	C1	F5	109.937
C2	C1	F6	109.937	O3	C2	F7	123.921
F4	C1	F5	108.986	F4	C1	F6	108.986
F5	C1	F6	108.652

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

using model chemistry: B3LYPultrafine/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	0.888
2	C	0.532
3	O	-0.335
4	F	-0.285
5	F	-0.275
6	F	-0.275
7	F	-0.250

	x	y	z	Total
	0.531	0.313	0.000	0.616
CHELPG
AIM
ESP

	x	y	z
x	5.173	0.217	0.000
y	0.217	4.557	0.000
z	0.000	0.000	3.700

<r²>	165.305
(<r²>)^1/2	12.857

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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