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	hartrees
Energy at 0K	-550.587620
Energy at 298.15K	-550.589419
HF Energy	-550.587620
Nuclear repulsion energy	335.442786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1977	1895	205.38
2	A'	1364	1307	71.22
3	A'	1295	1241	310.67
4	A'	1137	1090	266.69
5	A'	816	782	5.05
6	A'	689	661	46.33
7	A'	588	564	1.51
8	A'	420	403	1.83
9	A'	382	367	0.08
10	A'	221	211	3.37
11	A"	1242	1190	268.54
12	A"	760	729	13.74
13	A"	509	488	7.24
14	A"	229	219	5.16
15	A"	35	33	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.077	0.584	0.000
C2	-0.305	-0.906	0.000
O3	-1.401	-1.351	0.000
F4	-1.017	1.336	0.000
F5	0.805	0.864	1.087
F6	0.805	0.864	-1.087
F7	0.805	-1.648	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5381	2.4352	1.3276	1.3377	1.3377	2.3481
C2	1.5381		1.1830	2.3525	2.3544	2.3544	1.3350
O3	2.4352	1.1830		2.7151	3.3093	3.3093	2.2252
F4	1.3276	2.3525	2.7151		2.1734	2.1734	3.4966
F5	1.3377	2.3544	3.3093	2.1734		2.1746	2.7371
F6	1.3377	2.3544	3.3093	2.1734	2.1746		2.7371
F7	2.3481	1.3350	2.2252	3.4966	2.7371	2.7371

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.506	C1	C2	F7	109.418
C2	C1	F4	110.135	C2	C1	F5	109.712
C2	C1	F6	109.712	O3	C2	F7	124.075
F4	C1	F5	109.258	F4	C1	F6	109.258
F5	C1	F6	108.742

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

using model chemistry: B3PW91/6-31G**

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	0.776
2	C	0.535
3	O	-0.358
4	F	-0.234
5	F	-0.246
6	F	-0.246
7	F	-0.227

	x	y	z	Total
	0.737	0.401	0.000	0.839
CHELPG
AIM
ESP

	x	y	z
x	4.191	0.225	0.000
y	0.225	3.600	0.000
z	0.000	0.000	2.876

<r²>	162.508
(<r²>)^1/2	12.748

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

using model chemistry: B3PW91/6-31G**

States and conformations

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