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	hartrees
Energy at 0K	-550.468629
Energy at 298.15K	-550.470500
HF Energy	-550.468629
Nuclear repulsion energy	336.780054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1991	1911	233.36
2	A'	1361	1306	89.83
3	A'	1276	1224	346.36
4	A'	1123	1077	297.28
5	A'	821	788	6.96
6	A'	702	673	47.67
7	A'	596	572	1.69
8	A'	429	411	2.04
9	A'	388	372	0.08
10	A'	226	217	3.89
11	A"	1220	1171	304.77
12	A"	778	746	17.96
13	A"	520	499	7.85
14	A"	237	228	6.05
15	A"	40	39	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.076	0.582	0.000
C2	-0.305	-0.906	0.000
O3	-1.391	-1.347	0.000
F4	-1.013	1.331	0.000
F5	0.801	0.864	1.082
F6	0.801	0.864	-1.082
F7	0.801	-1.646	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5355	2.4233	1.3217	1.3324	1.3324	2.3425
C2	1.5355		1.1728	2.3459	2.3505	2.3505	1.3302
O3	2.4233	1.1728		2.7039	3.2960	3.2960	2.2123
F4	1.3217	2.3459	2.7039		2.1628	2.1628	3.4855
F5	1.3324	2.3505	3.2960	2.1628		2.1638	2.7332
F6	1.3324	2.3505	3.2960	2.1628	2.1638		2.7332
F7	2.3425	1.3302	2.2123	3.4855	2.7332	2.7332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.442	C1	C2	F7	109.449
C2	C1	F4	110.154	C2	C1	F5	109.886
C2	C1	F6	109.886	O3	C2	F7	124.109
F4	C1	F5	109.150	F4	C1	F6	109.150
F5	C1	F6	108.584

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

using model chemistry: HSEh1PBE/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	0.604
2	C	0.331
3	O	-0.232
4	F	-0.169
5	F	-0.182
6	F	-0.182
7	F	-0.169

	x	y	z	Total
	0.575	0.320	0.000	0.658
CHELPG
AIM
ESP

	x	y	z
x	4.143	0.200	0.000
y	0.200	3.469	0.000
z	0.000	0.000	2.822

<r²>	162.056
(<r²>)^1/2	12.730

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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