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	hartrees
Energy at 0K	-550.092951
Energy at 298.15K	-550.094598
HF Energy	-549.817511
Nuclear repulsion energy	327.435970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1821	1821	136.52
2	A'	1297	1297	84.76
3	A'	1224	1224	230.17
4	A'	1067	1067	236.33
5	A'	757	757	4.85
6	A'	638	638	47.07
7	A'	558	558	3.59
8	A'	403	403	4.36
9	A'	374	374	0.04
10	A'	222	222	5.11
11	A"	1180	1180	235.96
12	A"	715	715	10.27
13	A"	470	470	13.04
14	A"	230	230	7.32
15	A"	39	39	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.076	0.574	0.000
C2	-0.323	-0.897	0.000
O3	-1.438	-1.360	0.000
F4	-1.049	1.370	0.000
F5	0.831	0.865	1.124
F6	0.831	0.865	-1.124
F7	0.831	-1.677	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5238	2.4561	1.3777	1.3853	1.3853	2.3741
C2	1.5238		1.2082	2.3806	2.3874	2.3874	1.3922
O3	2.4561	1.2082		2.7577	3.3713	3.3713	2.2912
F4	1.3777	2.3806	2.7577		2.2474	2.2474	3.5800
F5	1.3853	2.3874	3.3713	2.2474		2.2485	2.7798
F6	1.3853	2.3874	3.3713	2.2474	2.2485		2.7798
F7	2.3741	1.3922	2.2912	3.5800	2.7798	2.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.678	C1	C2	F7	108.926
C2	C1	F4	110.159	C2	C1	F5	110.215
C2	C1	F6	110.215	O3	C2	F7	123.396
F4	C1	F5	108.856	F4	C1	F6	108.856
F5	C1	F6	108.497

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

using model chemistry: B2PLYP/6-31G

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	0.812
2	C	0.534
3	O	-0.277
4	F	-0.265
5	F	-0.266
6	F	-0.266
7	F	-0.271

	x	y	z	Total
	0.185	0.212	0.000	0.281
CHELPG
AIM
ESP

	x	y	z
x	4.261	0.129	0.000
y	0.129	3.120	0.000
z	0.000	0.000	2.591

<r²>	169.844
(<r²>)^1/2	13.032

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

using model chemistry: B2PLYP/6-31G

States and conformations

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