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	hartrees
Energy at 0K	-548.240022
Energy at 298.15K	-548.241721
HF Energy	-548.240022
Nuclear repulsion energy	336.038381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1937	1908	220.28
2	A'	1323	1303	77.11
3	A'	1248	1229	341.37
4	A'	1103	1086	240.29
5	A'	803	791	6.56
6	A'	669	659	45.23
7	A'	573	565	1.69
8	A'	407	401	1.71
9	A'	374	368	0.05
10	A'	213	210	3.12
11	A"	1188	1170	300.69
12	A"	738	727	11.70
13	A"	495	487	7.18
14	A"	221	218	5.11
15	A"	31	31	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.077	0.580	0.000
C2	-0.306	-0.901	0.000
O3	-1.405	-1.347	0.000
F4	-1.012	1.334	0.000
F5	0.805	0.860	1.085
F6	0.805	0.860	-1.085
F7	0.805	-1.642	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5296	2.4307	1.3247	1.3362	1.3362	2.3379
C2	1.5296		1.1856	2.3437	2.3482	2.3482	1.3353
O3	2.4307	1.1856		2.7095	3.3063	3.3063	2.2290
F4	1.3247	2.3437	2.7095		2.1684	2.1684	3.4865
F5	1.3362	2.3482	3.3063	2.1684		2.1700	2.7275
F6	1.3362	2.3482	3.3063	2.1684	2.1700		2.7275
F7	2.3379	1.3353	2.2290	3.4865	2.7275	2.7275

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.608	C1	C2	F7	109.192
C2	C1	F4	110.184	C2	C1	F5	109.865
C2	C1	F6	109.865	O3	C2	F7	124.200
F4	C1	F5	109.156	F4	C1	F6	109.156
F5	C1	F6	108.585

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

using model chemistry: LSDA/6-31+G**

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	0.714
2	C	0.424
3	O	-0.290
4	F	-0.227
5	F	-0.215
6	F	-0.215
7	F	-0.191

	x	y	z	Total
	0.611	0.322	0.000	0.691
CHELPG
AIM
ESP

	x	y	z
x	5.335	0.224	0.000
y	0.224	4.727	0.000
z	0.000	0.000	3.809

<r²>	162.909
(<r²>)^1/2	12.764

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

using model chemistry: LSDA/6-31+G**

States and conformations

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