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	hartrees
Energy at 0K	-550.599790
Energy at 298.15K	-550.601234
HF Energy	-550.599790
Nuclear repulsion energy	324.268126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1775	1762	142.16
2	A'	1205	1196	63.96
3	A'	1138	1130	230.28
4	A'	1007	1000	214.09
5	A'	719	714	4.64
6	A'	610	605	36.57
7	A'	529	525	2.61
8	A'	382	379	3.03
9	A'	356	354	0.03
10	A'	214	212	4.06
11	A"	1092	1084	226.33
12	A"	683	678	9.35
13	A"	448	445	8.25
14	A"	217	216	5.39
15	A"	31	31	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.075	0.578	0.000
C2	-0.327	-0.904	0.000
O3	-1.448	-1.372	0.000
F4	-1.061	1.383	0.000
F5	0.839	0.874	1.136
F6	0.839	0.874	-1.136
F7	0.839	-1.695	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5361	2.4750	1.3922	1.4006	1.4006	2.3981
C2	1.5361		1.2147	2.4014	2.4111	2.4111	1.4091
O3	2.4750	1.2147		2.7819	3.4012	3.4012	2.3096
F4	1.3922	2.4014	2.7819		2.2713	2.2713	3.6167
F5	1.4006	2.4111	3.4012	2.2713		2.2730	2.8095
F6	1.4006	2.4111	3.4012	2.2713	2.2730		2.8095
F7	2.3981	1.4091	2.3096	3.6167	2.8095	2.8095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.875	C1	C2	F7	108.951
C2	C1	F4	110.087	C2	C1	F5	110.292
C2	C1	F6	110.292	O3	C2	F7	123.175
F4	C1	F5	108.830	F4	C1	F6	108.830
F5	C1	F6	108.465

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

using model chemistry: BLYP/6-31G

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	0.659
2	C	0.444
3	O	-0.247
4	F	-0.212
5	F	-0.214
6	F	-0.214
7	F	-0.216

	x	y	z	Total
	0.302	0.269	0.000	0.404
CHELPG
AIM
ESP

	x	y	z
x	4.469	0.152	0.000
y	0.152	3.469	0.000
z	0.000	0.000	2.749

<r²>	172.253
(<r²>)^1/2	13.125

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

using model chemistry: BLYP/6-31G

States and conformations

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