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	hartrees
Energy at 0K	-123.888177
Energy at 298.15K	-123.889705
HF Energy	-123.888177
Nuclear repulsion energy	178.358625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1801	1755	176.04
2	A'	1238	1207	88.13
3	A'	1130	1102	256.42
4	A'	1006	980	258.23
5	A'	725	707	6.42
6	A'	614	598	47.69
7	A'	533	519	2.54
8	A'	383	373	4.00
9	A'	354	345	0.01
10	A'	213	208	5.14
11	A"	1089	1061	257.57
12	A"	694	677	15.32
13	A"	452	441	11.63
14	A"	225	219	7.77
15	A"	41	40	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.076	0.583	0.000
C2	-0.326	-0.923	0.000
O3	-1.446	-1.385	0.000
F4	-1.055	1.390	0.000
F5	0.836	0.887	1.133
F6	0.836	0.887	-1.133
F7	0.836	-1.705	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5588	2.4883	1.3892	1.3977	1.3977	2.4118
C2	1.5588		1.2118	2.4252	2.4305	2.4305	1.4008
O3	2.4883	1.2118		2.8029	3.4136	3.4136	2.3040
F4	1.3892	2.4252	2.8029		2.2614	2.2614	3.6275
F5	1.3977	2.4305	3.4136	2.2614		2.2662	2.8289
F6	1.3977	2.4305	3.4136	2.2614	2.2662		2.8289
F7	2.4118	1.4008	2.3040	3.6275	2.8289	2.8289

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.373	C1	C2	F7	109.042
C2	C1	F4	110.571	C2	C1	F5	110.469
C2	C1	F6	110.469	O3	C2	F7	123.585
F4	C1	F5	108.468	F4	C1	F6	108.468
F5	C1	F6	108.323

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

using model chemistry: B3LYP/CEP-121G

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	0.321
2	C	0.149
3	O	0.003
4	F	-0.101
5	F	-0.114
6	F	-0.114
7	F	-0.143

	x	y	z	Total
	0.122	0.104	0.000	0.160
CHELPG
AIM
ESP

	x	y	z
x	4.750	0.163	0.000
y	0.163	3.781	0.000
z	0.000	0.000	3.091

<r²>	139.208
(<r²>)^1/2	11.799

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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