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	hartrees
Energy at 0K	-542.970423
Energy at 298.15K	-542.971343
HF Energy	-542.970423
Nuclear repulsion energy	317.674583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1862	1661	46.37
2	A'	1312	1171	69.60
3	A'	1254	1119	87.43
4	A'	1095	977	114.93
5	A'	752	671	0.01
6	A'	616	550	46.82
7	A'	521	465	1.77
8	A'	364	325	1.21
9	A'	315	281	0.11
10	A'	161	143	1.23
11	A"	1275	1138	113.02
12	A"	655	585	0.63
13	A"	437	390	4.08
14	A"	189	169	1.33
15	A"	25	22	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	0.633	0.000
C2	-0.299	-0.981	0.000
O3	-1.450	-1.458	0.000
F4	-1.089	1.387	0.000
F5	0.840	0.952	1.139
F6	0.840	0.952	-1.139
F7	0.840	-1.762	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.6597	2.5953	1.3974	1.4022	1.4022	2.5101
C2	1.6597		1.2457	2.4963	2.5163	2.5163	1.3810
O3	2.5953	1.2457		2.8676	3.5140	3.5140	2.3101
F4	1.3974	2.4963	2.8676		2.2822	2.2822	3.6926
F5	1.4022	2.5163	3.5140	2.2822		2.2789	2.9430
F6	1.4022	2.5163	3.5140	2.2822	2.2789		2.9430
F7	2.5101	1.3810	2.3101	3.6926	2.9430	2.9430

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	125.976	C1	C2	F7	110.949
C2	C1	F4	109.184	C2	C1	F5	110.252
C2	C1	F6	110.252	O3	C2	F7	123.075
F4	C1	F5	109.213	F4	C1	F6	109.213
F5	C1	F6	108.705

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

using model chemistry: B3LYP/STO-3G

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	0.272
2	C	0.200
3	O	-0.171
4	F	-0.081
5	F	-0.085
6	F	-0.085
7	F	-0.050

	x	y	z	Total
	0.830	0.267	0.000	0.871
CHELPG
AIM
ESP

	x	y	z
x	2.957	0.166	0.000
y	0.166	2.548	0.000
z	0.000	0.000	1.624

<r²>	177.296
(<r²>)^1/2	13.315

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

using model chemistry: B3LYP/STO-3G

States and conformations

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