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	hartrees
Energy at 0K	-465.737860
Energy at 298.15K	-465.739180
HF Energy	-465.737860
Nuclear repulsion energy	296.493188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	894	894	249.54
2	A'	692	692	49.15
3	A'	546	546	13.18
4	A'	486	486	15.08
5	A'	385	385	1.66
6	A'	321	321	1.47
7	A'	193	193	3.23
8	A"	1118	1118	278.04
9	A"	681	681	3.79
10	A'	1837	1837	271.25
11	A'	1221	1221	87.75
12	A'	1155	1155	191.07
13	A"	467	467	13.37
14	A"	233	233	8.36
15	A"	42	42	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.553	-0.674	0.000
C2	0.084	0.806	0.000
O3	0.824	1.755	0.000
F4	1.927	-0.744	0.000
F5	0.084	-1.335	1.121
F6	0.084	-1.335	-1.121
Cl7	-1.721	0.935	0.000

	C1	C2	O3	F4	F5	F6	Cl7
C1		1.5522	2.4438	1.3759	1.3830	1.3830	2.7861
C2	1.5522		1.2036	2.4080	2.4162	2.4162	1.8097
O3	2.4438	1.2036		2.7313	3.3689	3.3689	2.6738
F4	1.3759	2.4080	2.7313		2.2365	2.2365	4.0162
F5	1.3830	2.4162	3.3689	2.2365		2.2412	3.1095
F6	1.3830	2.4162	3.3689	2.2365	2.2412		3.1095
Cl7	2.7861	1.8097	2.6738	4.0162	3.1095	3.1095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.462	C1	C2	F7	111.705
C2	C1	F4	110.502	C2	C1	F5	110.675
C2	C1	F6	110.675	O3	C2	F7	123.833
F4	C1	F5	108.326	F4	C1	F6	108.326
F5	C1	F6	108.252

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

using model chemistry: wB97X-D/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	0.556
2	C	0.009
3	O	-0.083
4	F	-0.166
5	F	-0.173
6	F	-0.173
7	Cl	0.031

	x	y	z	Total
	-0.500	0.020	0.000	0.500
CHELPG
AIM
ESP

	x	y	z
x	4.438	0.165	0.000
y	0.165	3.399	0.000
z	0.000	0.000	2.776

<r²>	187.317
(<r²>)^1/2	13.686

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

using model chemistry: wB97X-D/LANL2DZ

States and conformations

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