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	hartrees
Energy at 0K	-906.344558
Energy at 298.15K	-906.345968
HF Energy	-906.344558
Nuclear repulsion energy	387.728272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	479	479	22.69
2	A'	386	386	0.29
3	A'	322	322	4.31
4	A'	193	193	3.51
5	A"	1284	1284	226.68
6	A"	700	700	1.32
7	A'	1899	1899	249.14
8	A'	1310	1310	145.81
9	A'	1234	1234	141.20
10	A'	890	890	207.33
11	A'	707	707	93.09
12	A'	564	564	9.64
13	A"	495	495	11.37
14	A"	230	230	6.16
15	A"	39	39	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.701	-0.514	0.000
C2	-0.071	0.810	0.000
O3	0.385	1.911	0.000
F4	2.031	-0.246	0.000
F5	0.385	-1.239	1.102
F6	0.385	-1.239	-1.102
Cl7	-1.886	0.439	0.000

	C1	C2	O3	F4	F5	F6	Cl7
C1		1.5329	2.4459	1.3562	1.3562	1.3562	2.7568
C2	1.5329		1.1916	2.3521	2.3707	2.3707	1.8524
O3	2.4459	1.1916		2.7137	3.3373	3.3373	2.7060
F4	1.3562	2.3521	2.7137		2.2155	2.2155	3.9758
F5	1.3562	2.3707	3.3373	2.2155		2.2034	3.0303
F6	1.3562	2.3707	3.3373	2.2155	2.2034		3.0303
Cl7	2.7568	1.8524	2.7060	3.9758	3.0303	3.0303

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.284	C1	C2	F7	108.677
C2	C1	F4	108.851	C2	C1	F5	110.132
C2	C1	F6	110.132	O3	C2	F7	124.039
F4	C1	F5	109.534	F4	C1	F6	109.534
F5	C1	F6	108.646

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

using model chemistry: wB97X-D/3-21G

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	0.870
2	C	0.180
3	O	-0.329
4	F	-0.266
5	F	-0.261
6	F	-0.261
7	Cl	0.068

	x	y	z	Total
	0.555	-0.357	0.000	0.660
CHELPG
AIM
ESP

	x	y	z
x	3.612	0.171	0.000
y	0.171	2.690	0.000
z	0.000	0.000	2.170

<r²>	220.721
(<r²>)^1/2	14.857

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

using model chemistry: wB97X-D/3-21G

States and conformations

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