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	hartrees
Energy at 0K	-550.567661
Energy at 298.15K	-550.569523
HF Energy	-550.153032
Nuclear repulsion energy	335.585467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1940	1940	200.98
2	A'	1349	1349	94.08
3	A'	1261	1261	332.04
4	A'	1103	1103	295.16
5	A'	808	808	7.48
6	A'	693	693	45.52
7	A'	593	593	1.75
8	A'	427	427	2.08
9	A'	387	387	0.08
10	A'	229	229	3.98
11	A"	1208	1208	300.09
12	A"	770	770	17.25
13	A"	518	518	7.94
14	A"	240	240	6.15
15	A"	43	43	0.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.077	0.582	0.000
C2	-0.309	-0.906	0.000
O3	-1.401	-1.349	0.000
F4	-1.014	1.338	0.000
F5	0.804	0.864	1.086
F6	0.804	0.864	-1.086
F7	0.804	-1.650	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5373	2.4317	1.3270	1.3371	1.3371	2.3476
C2	1.5373		1.1784	2.3520	2.3560	2.3560	1.3388
O3	2.4317	1.1784		2.7147	3.3074	3.3074	2.2254
F4	1.3270	2.3520	2.7147		2.1703	2.1703	3.4975
F5	1.3371	2.3560	3.3074	2.1703		2.1719	2.7383
F6	1.3371	2.3560	3.3074	2.1703	2.1719		2.7383
F7	2.3476	1.3388	2.2254	3.4975	2.7383	2.7383

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.620	C1	C2	F7	109.228
C2	C1	F4	110.185	C2	C1	F5	109.905
C2	C1	F6	109.905	O3	C2	F7	124.152
F4	C1	F5	109.099	F4	C1	F6	109.099
F5	C1	F6	108.618

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

using model chemistry: B2PLYP/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	0.640
2	C	0.327
3	O	-0.220
4	F	-0.180
5	F	-0.193
6	F	-0.193
7	F	-0.182

	x	y	z	Total
	0.486	0.295	0.000	0.569
CHELPG
AIM
ESP

	x	y	z
x	4.181	0.183	0.000
y	0.183	3.458	0.000
z	0.000	0.000	2.820

<r²>	163.117
(<r²>)^1/2	12.772

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

using model chemistry: B2PLYP/6-311G*

States and conformations

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