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	hartrees
Energy at 0K	-547.306059
Energy at 298.15K	-547.307785
HF Energy	-547.306059
Nuclear repulsion energy	332.289703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1920	1843	143.01
2	A'	1319	1266	270.11
3	A'	1310	1258	22.82
4	A'	1144	1098	216.84
5	A'	786	755	1.61
6	A'	666	639	48.02
7	A'	572	549	3.39
8	A'	410	394	3.17
9	A'	377	362	0.06
10	A'	212	203	4.78
11	A"	1270	1219	219.05
12	A"	757	726	6.86
13	A"	491	471	10.88
14	A"	223	214	5.84
15	A"	39	37	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.076	0.576	0.000
C2	-0.314	-0.891	0.000
O3	-1.415	-1.356	0.000
F4	-1.044	1.335	0.000
F5	0.820	0.863	1.102
F6	0.820	0.863	-1.102
F7	0.820	-1.645	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5185	2.4407	1.3529	1.3604	1.3604	2.3427
C2	1.5185		1.1955	2.3434	2.3615	2.3615	1.3615
O3	2.4407	1.1955		2.7167	3.3367	3.3367	2.2540
F4	1.3529	2.3434	2.7167		2.2165	2.2165	3.5153
F5	1.3604	2.3615	3.3367	2.2165		2.2044	2.7393
F6	1.3604	2.3615	3.3367	2.2165	2.2044		2.7393
F7	2.3427	1.3615	2.2540	3.5153	2.7393	2.7393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.735	C1	C2	F7	108.746
C2	C1	F4	109.258	C2	C1	F5	110.109
C2	C1	F6	110.109	O3	C2	F7	123.520
F4	C1	F5	109.555	F4	C1	F6	109.555
F5	C1	F6	108.239

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

using model chemistry: HSEh1PBE/3-21G*

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	0.803
2	C	0.628
3	O	-0.392
4	F	-0.261
5	F	-0.263
6	F	-0.263
7	F	-0.251

	x	y	z	Total
	0.460	0.323	0.000	0.562
CHELPG
AIM
ESP

	x	y	z
x	3.648	0.178	0.000
y	0.178	2.732	0.000
z	0.000	0.000	2.195

<r²>	164.924
(<r²>)^1/2	12.842

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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