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	hartrees
Energy at 0K	-548.374642
Energy at 298.15K	-548.376404
HF Energy	-548.374642
Nuclear repulsion energy	337.462581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1947	1927	212.91
2	A'	1324	1310	78.59
3	A'	1248	1235	335.25
4	A'	1104	1092	252.24
5	A'	809	801	6.43
6	A'	683	676	43.41
7	A'	582	576	1.63
8	A'	415	411	1.68
9	A'	379	375	0.05
10	A'	215	212	3.66
11	A"	1188	1176	290.15
12	A"	751	743	12.67
13	A"	506	501	6.41
14	A"	222	220	5.16
15	A"	32	32	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.076	0.577	0.000
C2	-0.306	-0.898	0.000
O3	-1.397	-1.340	0.000
F4	-1.010	1.327	0.000
F5	0.802	0.857	1.080
F6	0.802	0.857	-1.080
F7	0.802	-1.635	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5242	2.4182	1.3198	1.3310	1.3310	2.3287
C2	1.5242		1.1769	2.3339	2.3395	2.3395	1.3309
O3	2.4182	1.1769		2.6955	3.2905	3.2905	2.2182
F4	1.3198	2.3339	2.6955		2.1613	2.1613	3.4727
F5	1.3310	2.3395	3.2905	2.1613		2.1609	2.7160
F6	1.3310	2.3395	3.2905	2.1613	2.1609		2.7160
F7	2.3287	1.3309	2.2182	3.4727	2.7160	2.7160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.607	C1	C2	F7	109.117
C2	C1	F4	110.089	C2	C1	F5	109.858
C2	C1	F6	109.858	O3	C2	F7	124.276
F4	C1	F5	109.238	F4	C1	F6	109.238
F5	C1	F6	108.531

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

using model chemistry: SVWN/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	0.468
2	C	0.255
3	O	-0.192
4	F	-0.126
5	F	-0.139
6	F	-0.139
7	F	-0.127

	x	y	z	Total
	0.611	0.332	0.000	0.695
CHELPG
AIM
ESP

	x	y	z
x	4.292	0.209	0.000
y	0.209	3.653	0.000
z	0.000	0.000	2.926

<r²>	161.236
(<r²>)^1/2	12.698

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

using model chemistry: SVWN/6-311G**

States and conformations

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