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	hartrees
Energy at 0K	-550.729030
Energy at 298.15K	-550.730763
HF Energy	-550.729030
Nuclear repulsion energy	333.201914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1887	1863	221.56
2	A'	1251	1235	71.78
3	A'	1169	1153	334.39
4	A'	1040	1026	264.05
5	A'	771	761	7.92
6	A'	669	661	37.28
7	A'	568	560	1.13
8	A'	407	402	1.21
9	A'	371	366	0.09
10	A'	227	224	2.59
11	A"	1112	1098	282.54
12	A"	741	732	20.09
13	A"	499	493	4.80
14	A"	235	232	4.60
15	A"	42	42	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.077	0.590	0.000
C2	-0.313	-0.918	0.000
O3	-1.404	-1.366	0.000
F4	-1.018	1.351	0.000
F5	0.808	0.874	1.094
F6	0.808	0.874	-1.094
F7	0.808	-1.666	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5571	2.4533	1.3332	1.3458	1.3458	2.3714
C2	1.5571		1.1799	2.3757	2.3793	2.3793	1.3472
O3	2.4533	1.1799		2.7443	3.3325	3.3325	2.2319
F4	1.3332	2.3757	2.7443		2.1810	2.1810	3.5263
F5	1.3458	2.3793	3.3325	2.1810		2.1875	2.7654
F6	1.3458	2.3793	3.3325	2.1810	2.1875		2.7654
F7	2.3714	1.3472	2.2319	3.5263	2.7654	2.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.266	C1	C2	F7	109.810
C2	C1	F4	110.300	C2	C1	F5	109.804
C2	C1	F6	109.804	O3	C2	F7	123.923
F4	C1	F5	109.009	F4	C1	F6	109.009
F5	C1	F6	108.886

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	1.497
2	C	0.773
3	O	-0.604
4	F	-0.453
5	F	-0.430
6	F	-0.430
7	F	-0.355

	x	y	z	Total
	0.561	0.334	0.000	0.653
CHELPG
AIM
ESP

	x	y	z
x	5.533	0.210	0.000
y	0.210	5.184	0.000
z	0.000	0.000	4.146

<r²>	165.487
(<r²>)^1/2	12.864

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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