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	hartrees
Energy at 0K	-121.911119
Energy at 298.15K	-121.913066
HF Energy	-121.911119
Nuclear repulsion energy	182.046750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2014	1816	219.67
2	A'	1430	1289	121.60
3	A'	1322	1192	277.25
4	A'	1152	1038	311.62
5	A'	821	740	5.96
6	A'	691	623	78.26
7	A'	598	539	4.19
8	A'	436	393	7.07
9	A'	396	357	0.02
10	A'	236	213	7.51
11	A"	1278	1152	277.01
12	A"	791	713	23.60
13	A"	510	459	22.07
14	A"	256	231	12.50
15	A"	53	48	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.073	0.582	0.000
C2	-0.308	-0.917	0.000
O3	-1.408	-1.369	0.000
F4	-1.036	1.361	0.000
F5	0.815	0.880	1.105
F6	0.815	0.880	-1.105
F7	0.815	-1.681	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5471	2.4498	1.3557	1.3639	1.3639	2.3814
C2	1.5471		1.1888	2.3915	2.3902	2.3902	1.3578
O3	2.4498	1.1888		2.7551	3.3496	3.3496	2.2439
F4	1.3557	2.3915	2.7551		2.2088	2.2088	3.5606
F5	1.3639	2.3902	3.3496	2.2088		2.2110	2.7895
F6	1.3639	2.3902	3.3496	2.2088	2.2110		2.7895
F7	2.3814	1.3578	2.2439	3.5606	2.7895	2.7895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.631	C1	C2	F7	109.951
C2	C1	F4	110.773	C2	C1	F5	110.230
C2	C1	F6	110.230	O3	C2	F7	123.418
F4	C1	F5	108.623	F4	C1	F6	108.623
F5	C1	F6	108.298

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

using model chemistry: HF/CEP-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	0.467
2	C	0.349
3	O	-0.062
4	F	-0.170
5	F	-0.185
6	F	-0.185
7	F	-0.213

	x	y	z	Total
	0.291	0.163	0.000	0.334
CHELPG
AIM
ESP

	x	y	z
x	4.033	0.255	0.000
y	0.255	2.975	0.000
z	0.000	0.000	2.565

<r²>	135.664
(<r²>)^1/2	11.647

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

using model chemistry: HF/CEP-31G

States and conformations

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