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	hartrees
Energy at 0K	-550.298220
Energy at 298.15K	-550.299901
HF Energy	-550.298220
Nuclear repulsion energy	333.734506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1892	1872	180.83
2	A'	1280	1267	54.37
3	A'	1217	1205	281.69
4	A'	1077	1066	218.27
5	A'	784	776	4.39
6	A'	666	659	38.49
7	A'	570	564	1.20
8	A'	406	402	1.18
9	A'	369	365	0.08
10	A'	212	210	2.77
11	A"	1160	1148	231.14
12	A"	736	729	11.44
13	A"	495	490	4.65
14	A"	220	217	3.77
15	A"	37	36	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.077	0.589	0.000
C2	-0.311	-0.911	0.000
O3	-1.411	-1.363	0.000
F4	-1.019	1.345	0.000
F5	0.810	0.866	1.092
F6	0.810	0.866	-1.092
F7	0.810	-1.650	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5492	2.4548	1.3327	1.3441	1.3441	2.3556
C2	1.5492		1.1893	2.3652	2.3681	2.3681	1.3429
O3	2.4548	1.1893		2.7370	3.3311	3.3311	2.2397
F4	1.3327	2.3652	2.7370		2.1840	2.1840	3.5101
F5	1.3441	2.3681	3.3311	2.1840		2.1845	2.7429
F6	1.3441	2.3681	3.3311	2.1840	2.1845		2.7429
F7	2.3556	1.3429	2.2397	3.5101	2.7429	2.7429

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.876	C1	C2	F7	108.862
C2	C1	F4	110.083	C2	C1	F5	109.662
C2	C1	F6	109.662	O3	C2	F7	124.262
F4	C1	F5	109.355	F4	C1	F6	109.355
F5	C1	F6	108.701

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.113
2	C	0.221
3	O	-0.230
4	F	-0.011
5	F	-0.035
6	F	-0.035
7	F	-0.021

	x	y	z	Total
	0.716	0.389	0.000	0.815
CHELPG
AIM
ESP

	x	y	z
x	4.731	0.224	0.000
y	0.224	4.385	0.000
z	0.000	0.000	3.467

<r²>	163.775
(<r²>)^1/2	12.797

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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