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	hartrees
Energy at 0K	-550.748045
Energy at 298.15K	-550.749885
HF Energy	-550.748045
Nuclear repulsion energy	335.921188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1973	1899	230.55
2	A'	1340	1290	86.28
3	A'	1257	1210	346.13
4	A'	1108	1067	297.95
5	A'	811	781	7.05
6	A'	696	670	46.18
7	A'	591	569	1.62
8	A'	425	409	1.96
9	A'	384	370	0.08
10	A'	225	217	3.80
11	A"	1202	1157	303.55
12	A"	770	742	18.38
13	A"	516	497	7.50
14	A"	236	228	5.89
15	A"	40	38	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.077	0.583	0.000
C2	-0.306	-0.908	0.000
O3	-1.394	-1.351	0.000
F4	-1.015	1.334	0.000
F5	0.802	0.867	1.085
F6	0.802	0.867	-1.085
F7	0.802	-1.651	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5398	2.4293	1.3250	1.3356	1.3356	2.3497
C2	1.5398		1.1744	2.3520	2.3573	2.3573	1.3343
O3	2.4293	1.1744		2.7114	3.3042	3.3042	2.2166
F4	1.3250	2.3520	2.7114		2.1674	2.1674	3.4954
F5	1.3356	2.3573	3.3042	2.1674		2.1694	2.7423
F6	1.3356	2.3573	3.3042	2.1674	2.1694		2.7423
F7	2.3497	1.3343	2.2166	3.4954	2.7423	2.7423

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.503	C1	C2	F7	109.471
C2	C1	F4	110.147	C2	C1	F5	109.929
C2	C1	F6	109.929	O3	C2	F7	124.026
F4	C1	F5	109.101	F4	C1	F6	109.101
F5	C1	F6	108.605

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

using model chemistry: B3PW91/6-311G*

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	0.609
2	C	0.339
3	O	-0.235
4	F	-0.171
5	F	-0.184
6	F	-0.184
7	F	-0.172

	x	y	z	Total
	0.564	0.317	0.000	0.647
CHELPG
AIM
ESP

	x	y	z
x	4.178	0.200	0.000
y	0.200	3.509	0.000
z	0.000	0.000	2.843

<r²>	162.798
(<r²>)^1/2	12.759

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

using model chemistry: B3PW91/6-311G*

States and conformations

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