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	hartrees
Energy at 0K	-550.775853
Energy at 298.15K	-550.777367
HF Energy	-550.775853
Nuclear repulsion energy	325.541544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1840	1768	186.27
2	A'	1232	1184	88.67
3	A'	1127	1083	251.75
4	A'	1010	971	232.67
5	A'	735	707	6.15
6	A'	621	597	47.46
7	A'	539	518	3.03
8	A'	387	372	4.33
9	A'	359	345	0.02
10	A'	215	206	5.45
11	A"	1085	1043	253.56
12	A"	713	685	16.27
13	A"	457	439	12.17
14	A"	228	219	7.78
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	-1.377	0.000
F4	-1.051	1.382	0.000
F5	0.833	0.880	1.128
F6	0.833	0.880	-1.128
F7	0.833	-1.692	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5470	2.4721	1.3835	1.3920	1.3920	2.3932
C2	1.5470		1.2044	2.4105	2.4169	2.4169	1.3943
O3	2.4721	1.2044		2.7864	3.3948	3.3948	2.2933
F4	1.3835	2.4105	2.7864		2.2520	2.2520	3.6057
F5	1.3920	2.4169	3.3948	2.2520		2.2556	2.8086
F6	1.3920	2.4169	3.3948	2.2520	2.2556		2.8086
F7	2.3932	1.3943	2.2933	3.6057	2.8086	2.8086

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.474	C1	C2	F7	108.801
C2	C1	F4	110.559	C2	C1	F5	110.530
C2	C1	F6	110.530	O3	C2	F7	123.725
F4	C1	F5	108.458	F4	C1	F6	108.458
F5	C1	F6	108.230

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

using model chemistry: B3LYP/LANL2DZ

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	0.467
2	C	0.318
3	O	-0.120
4	F	-0.156
5	F	-0.165
6	F	-0.165
7	F	-0.180

	x	y	z	Total
	0.113	0.073	0.000	0.135
CHELPG
AIM
ESP

	x	y	z
x	4.524	0.161	0.000
y	0.161	3.516	0.000
z	0.000	0.000	2.828

<r²>	172.406
(<r²>)^1/2	13.130

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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