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	hartrees
Energy at 0K	-542.943697
Energy at 298.15K	-542.944726
HF Energy	-542.943697
Nuclear repulsion energy	319.935968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1913	1681	48.56
2	A'	1349	1185	64.99
3	A'	1297	1140	91.74
4	A'	1130	993	117.33
5	A'	776	682	0.04
6	A'	630	554	48.23
7	A'	535	471	1.93
8	A'	374	329	1.38
9	A'	327	288	0.08
10	A'	167	147	1.34
11	A"	1310	1151	114.64
12	A"	677	595	0.83
13	A"	447	393	4.64
14	A"	196	172	1.50
15	A"	24	21	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.086	0.625	0.000
C2	-0.296	-0.971	0.000
O3	-1.442	-1.443	0.000
F4	-1.082	1.377	0.000
F5	0.835	0.942	1.133
F6	0.835	0.942	-1.133
F7	0.835	-1.748	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.6410	2.5714	1.3893	1.3941	1.3941	2.4887
C2	1.6410		1.2395	2.4754	2.4938	2.4938	1.3721
O3	2.5714	1.2395		2.8422	3.4861	3.4861	2.2968
F4	1.3893	2.4754	2.8422		2.2687	2.2687	3.6659
F5	1.3941	2.4938	3.4861	2.2687		2.2653	2.9189
F6	1.3941	2.4938	3.4861	2.2687	2.2653		2.9189
F7	2.4887	1.3721	2.2968	3.6659	2.9189	2.9189

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	125.865	C1	C2	F7	111.057
C2	C1	F4	109.268	C2	C1	F5	110.241
C2	C1	F6	110.241	O3	C2	F7	123.078
F4	C1	F5	109.193	F4	C1	F6	109.193
F5	C1	F6	108.681

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

using model chemistry: mPW1PW91/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	0.283
2	C	0.208
3	O	-0.172
4	F	-0.085
5	F	-0.089
6	F	-0.089
7	F	-0.054

	x	y	z	Total
	0.816	0.247	0.000	0.852
CHELPG
AIM
ESP

	x	y	z
x	2.893	0.154	0.000
y	0.154	2.411	0.000
z	0.000	0.000	1.580

<r²>	174.944
(<r²>)^1/2	13.227

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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