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	hartrees
Energy at 0K	-545.219341
Energy at 298.15K	-545.220983
HF Energy	-545.219341
Nuclear repulsion energy	333.209782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1885	1854	130.36
2	A'	1303	1281	250.35
3	A'	1285	1264	23.10
4	A'	1131	1112	180.07
5	A'	782	769	1.35
6	A'	654	643	41.00
7	A'	564	555	3.14
8	A'	400	393	2.34
9	A'	371	365	0.03
10	A'	200	197	3.98
11	A"	1250	1230	207.23
12	A"	738	726	3.58
13	A"	485	477	7.60
14	A"	209	205	4.28
15	A"	32	32	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.077	0.573	0.000
C2	-0.315	-0.884	0.000
O3	-1.420	-1.352	0.000
F4	-1.040	1.329	0.000
F5	0.820	0.857	1.099
F6	0.820	0.857	-1.099
F7	0.820	-1.634	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5085	2.4383	1.3491	1.3564	1.3564	2.3289
C2	1.5085		1.1995	2.3286	2.3506	2.3506	1.3611
O3	2.4383	1.1995		2.7079	3.3320	3.3320	2.2575
F4	1.3491	2.3286	2.7079		2.2115	2.2115	3.4989
F5	1.3564	2.3506	3.3320	2.2115		2.1976	2.7226
F6	1.3564	2.3506	3.3320	2.2115	2.1976		2.7226
F7	2.3289	1.3611	2.2575	3.4989	2.7226	2.7226

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	128.055	C1	C2	F7	108.391
C2	C1	F4	109.019	C2	C1	F5	110.151
C2	C1	F6	110.151	O3	C2	F7	123.554
F4	C1	F5	109.649	F4	C1	F6	109.649
F5	C1	F6	108.209

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

using model chemistry: LSDA/3-21G

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	0.642
2	C	0.511
3	O	-0.337
4	F	-0.207
5	F	-0.209
6	F	-0.209
7	F	-0.193

	x	y	z	Total
	0.556	0.367	0.000	0.666
CHELPG
AIM
ESP

	x	y	z
x	3.750	0.185	0.000
y	0.185	2.904	0.000
z	0.000	0.000	2.273

<r²>	163.666
(<r²>)^1/2	12.793

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

using model chemistry: LSDA/3-21G

States and conformations

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