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	hartrees
Energy at 0K	-547.586018
Energy at 298.15K	-547.587716
HF Energy	-547.586018
Nuclear repulsion energy	331.345134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1898	1821	141.16
2	A'	1299	1246	266.28
3	A'	1289	1237	23.76
4	A'	1129	1083	215.89
5	A'	776	745	1.56
6	A'	660	634	46.46
7	A'	567	544	3.23
8	A'	406	390	3.02
9	A'	373	358	0.06
10	A'	212	203	4.61
11	A"	1251	1201	217.90
12	A"	750	719	6.83
13	A"	488	468	10.32
14	A"	223	214	5.61
15	A"	39	37	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.076	0.578	0.000
C2	-0.315	-0.895	0.000
O3	-1.418	-1.361	0.000
F4	-1.046	1.340	0.000
F5	0.822	0.866	1.105
F6	0.822	0.866	-1.105
F7	0.822	-1.651	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5238	2.4481	1.3564	1.3639	1.3639	2.3507
C2	1.5238		1.1977	2.3512	2.3692	2.3692	1.3656
O3	2.4481	1.1977		2.7264	3.3463	3.3463	2.2589
F4	1.3564	2.3512	2.7264		2.2216	2.2216	3.5265
F5	1.3639	2.3692	3.3463	2.2216		2.2103	2.7489
F6	1.3639	2.3692	3.3463	2.2216	2.2103		2.7489
F7	2.3507	1.3656	2.2589	3.5265	2.7489	2.7489

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.788	C1	C2	F7	108.761
C2	C1	F4	109.295	C2	C1	F5	110.135
C2	C1	F6	110.135	O3	C2	F7	123.451
F4	C1	F5	109.504	F4	C1	F6	109.504
F5	C1	F6	108.251

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

using model chemistry: B3PW91/3-21G*

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	0.792
2	C	0.619
3	O	-0.389
4	F	-0.257
5	F	-0.259
6	F	-0.259
7	F	-0.246

	x	y	z	Total
	0.461	0.323	0.000	0.563
CHELPG
AIM
ESP

	x	y	z
x	3.681	0.176	0.000
y	0.176	2.782	0.000
z	0.000	0.000	2.218

<r²>	165.744
(<r²>)^1/2	12.874

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

using model chemistry: B3PW91/3-21G*

States and conformations

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