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	hartrees
Energy at 0K	-550.777989
Energy at 298.15K	-550.779506
HF Energy	-550.777989
Nuclear repulsion energy	325.559135

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1841	1770	187.77
2	A'	1232	1185	89.72
3	A'	1126	1083	253.90
4	A'	1009	970	235.11
5	A'	735	707	6.22
6	A'	621	597	47.75
7	A'	539	519	3.01
8	A'	387	372	4.33
9	A'	359	345	0.02
10	A'	215	207	5.43
11	A"	1084	1042	254.91
12	A"	712	685	16.53
13	A"	457	439	12.27
14	A"	228	219	7.86
15	A"	40	38	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.075	0.578	0.000
C2	-0.326	-0.917	0.000
O3	-1.439	-1.376	0.000
F4	-1.051	1.382	0.000
F5	0.832	0.880	1.128
F6	0.832	0.880	-1.128
F7	0.832	-1.693	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5470	2.4720	1.3833	1.3918	1.3918	2.3934
C2	1.5470		1.2047	2.4103	2.4166	2.4166	1.3942
O3	2.4720	1.2047		2.7859	3.3945	3.3945	2.2935
F4	1.3833	2.4103	2.7859		2.2517	2.2517	3.6056
F5	1.3918	2.4166	3.3945	2.2517		2.2554	2.8087
F6	1.3918	2.4166	3.3945	2.2517	2.2554		2.8087
F7	2.3934	1.3942	2.2935	3.6056	2.8087	2.8087

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.447	C1	C2	F7	108.819
C2	C1	F4	110.558	C2	C1	F5	110.526
C2	C1	F6	110.526	O3	C2	F7	123.734
F4	C1	F5	108.459	F4	C1	F6	108.459
F5	C1	F6	108.239

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

using model chemistry: B3LYP/SDD

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	0.477
2	C	0.307
3	O	-0.117
4	F	-0.156
5	F	-0.165
6	F	-0.165
7	F	-0.180

	x	y	z	Total
	0.115	0.072	0.000	0.135
CHELPG
AIM
ESP

	x	y	z
x	4.529	0.162	0.000
y	0.162	3.531	0.000
z	0.000	0.000	2.838

<r²>	172.386
(<r²>)^1/2	13.130

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

using model chemistry: B3LYP/SDD

States and conformations

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