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	hartrees
Energy at 0K	-550.419807
Energy at 298.15K	-550.421684
HF Energy	-550.419807
Nuclear repulsion energy	336.917699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1994	1911	233.46
2	A'	1365	1309	89.43
3	A'	1282	1229	346.79
4	A'	1128	1081	296.89
5	A'	824	790	6.72
6	A'	703	674	48.23
7	A'	598	573	1.69
8	A'	429	411	2.03
9	A'	388	372	0.08
10	A'	226	216	3.88
11	A"	1227	1176	304.99
12	A"	779	746	17.61
13	A"	521	500	7.91
14	A"	237	227	6.02
15	A"	40	39	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.076	0.582	0.000
C2	-0.304	-0.906	0.000
O3	-1.391	-1.347	0.000
F4	-1.013	1.330	0.000
F5	0.800	0.865	1.081
F6	0.800	0.865	-1.081
F7	0.800	-1.645	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5358	2.4234	1.3208	1.3314	1.3314	2.3422
C2	1.5358		1.1730	2.3451	2.3499	2.3499	1.3288
O3	2.4234	1.1730		2.7029	3.2954	3.2954	2.2113
F4	1.3208	2.3451	2.7029		2.1614	2.1614	3.4838
F5	1.3314	2.3499	3.2954	2.1614		2.1623	2.7329
F6	1.3314	2.3499	3.2954	2.1614	2.1623		2.7329
F7	2.3422	1.3288	2.2113	3.4838	2.7329	2.7329

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.405	C1	C2	F7	109.488
C2	C1	F4	110.135	C2	C1	F5	109.883
C2	C1	F6	109.883	O3	C2	F7	124.107
F4	C1	F5	109.161	F4	C1	F6	109.161
F5	C1	F6	108.589

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

using model chemistry: PBE1PBE/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	0.603
2	C	0.332
3	O	-0.235
4	F	-0.169
5	F	-0.182
6	F	-0.182
7	F	-0.168

	x	y	z	Total
	0.586	0.322	0.000	0.669
CHELPG
AIM
ESP

	x	y	z
x	4.135	0.201	0.000
y	0.201	3.460	0.000
z	0.000	0.000	2.816

<r²>	161.950
(<r²>)^1/2	12.726

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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