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	hartrees
Energy at 0K	-121.922297
Energy at 298.15K	-121.924278
HF Energy	-121.922297
Nuclear repulsion energy	182.343070

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2011	1835	231.75
2	A'	1429	1304	127.34
3	A'	1315	1200	288.07
4	A'	1145	1045	326.77
5	A'	813	742	6.57
6	A'	688	628	72.77
7	A'	598	545	3.67
8	A'	434	396	6.80
9	A'	395	361	0.02
10	A'	238	217	7.09
11	A"	1270	1159	286.78
12	A"	793	724	25.39
13	A"	507	463	21.30
14	A"	256	234	12.19
15	A"	52	48	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.073	0.579	0.000
C2	-0.307	-0.914	0.000
O3	-1.406	-1.363	0.000
F4	-1.035	1.358	0.000
F5	0.813	0.878	1.104
F6	0.813	0.878	-1.104
F7	0.813	-1.679	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5411	2.4406	1.3543	1.3629	1.3629	2.3768
C2	1.5411		1.1866	2.3862	2.3850	2.3850	1.3565
O3	2.4406	1.1866		2.7456	3.3414	3.3414	2.2415
F4	1.3543	2.3862	2.7456		2.2062	2.2062	3.5555
F5	1.3629	2.3850	3.3414	2.2062		2.2088	2.7857
F6	1.3629	2.3850	3.3414	2.2062	2.2088		2.7857
F7	2.3768	1.3565	2.2415	3.5555	2.7857	2.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.458	C1	C2	F7	110.054
C2	C1	F4	110.834	C2	C1	F5	110.276
C2	C1	F6	110.276	O3	C2	F7	123.487
F4	C1	F5	108.565	F4	C1	F6	108.565
F5	C1	F6	108.254

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

using model chemistry: HF/CEP-121G

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	0.582
2	C	0.363
3	O	-0.111
4	F	-0.191
5	F	-0.206
6	F	-0.206
7	F	-0.231

	x	y	z	Total
	0.261	0.131	0.000	0.292
CHELPG
AIM
ESP

	x	y	z
x	4.183	0.243	0.000
y	0.243	3.154	0.000
z	0.000	0.000	2.696

<r²>	135.075
(<r²>)^1/2	11.622

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

using model chemistry: HF/CEP-121G

States and conformations

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