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	hartrees
Energy at 0K	-542.940849
Energy at 298.15K	-542.941868
HF Energy	-542.940849
Nuclear repulsion energy	320.192927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1918	1694	48.37
2	A'	1349	1191	65.72
3	A'	1296	1144	91.68
4	A'	1129	997	117.75
5	A'	774	683	0.03
6	A'	629	555	48.98
7	A'	534	472	1.99
8	A'	373	330	1.39
9	A'	326	287	0.08
10	A'	165	146	1.33
11	A"	1310	1157	114.55
12	A"	676	597	0.87
13	A"	446	394	4.78
14	A"	195	172	1.53
15	A"	24	21	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.086	0.625	0.000
C2	-0.295	-0.971	0.000
O3	-1.440	-1.442	0.000
F4	-1.081	1.375	0.000
F5	0.834	0.943	1.131
F6	0.834	0.943	-1.131
F7	0.834	-1.748	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.6411	2.5702	1.3877	1.3924	1.3924	2.4882
C2	1.6411		1.2384	2.4741	2.4929	2.4929	1.3705
O3	2.5702	1.2384		2.8402	3.4840	3.4840	2.2944
F4	1.3877	2.4741	2.8402		2.2659	2.2659	3.6634
F5	1.3924	2.4929	3.4840	2.2659		2.2625	2.9186
F6	1.3924	2.4929	3.4840	2.2659	2.2625		2.9186
F7	2.4882	1.3705	2.2944	3.6634	2.9186	2.9186

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	125.824	C1	C2	F7	111.105
C2	C1	F4	109.258	C2	C1	F5	110.261
C2	C1	F6	110.261	O3	C2	F7	123.071
F4	C1	F5	109.184	F4	C1	F6	109.184
F5	C1	F6	108.669

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

using model chemistry: B1B95/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	0.290
2	C	0.213
3	O	-0.174
4	F	-0.088
5	F	-0.092
6	F	-0.092
7	F	-0.058

	x	y	z	Total
	0.801	0.237	0.000	0.835
CHELPG
AIM
ESP

	x	y	z
x	2.887	0.158	0.000
y	0.158	2.418	0.000
z	0.000	0.000	1.574

<r²>	174.762
(<r²>)^1/2	13.220

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

using model chemistry: B1B95/STO-3G

States and conformations

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