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	hartrees
Energy at 0K	-550.699804
Energy at 298.15K	-550.701652
HF Energy	-550.699804
Nuclear repulsion energy	338.314583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1995	1911	208.02
2	A'	1380	1322	71.19
3	A'	1312	1256	296.35
4	A'	1156	1107	244.32
5	A'	833	798	3.94
6	A'	703	673	49.24
7	A'	600	574	1.62
8	A'	428	410	1.69
9	A'	384	368	0.10
10	A'	211	202	3.33
11	A"	1255	1201	248.08
12	A"	780	747	14.00
13	A"	520	498	7.32
14	A"	228	218	5.01
15	A"	37	36	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.076	0.583	0.000
C2	-0.303	-0.904	0.000
O3	-1.390	-1.347	0.000
F4	-1.008	1.325	0.000
F5	0.798	0.858	1.076
F6	0.798	0.858	-1.076
F7	0.798	-1.630	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5353	2.4244	1.3134	1.3243	1.3243	2.3284
C2	1.5353		1.1740	2.3381	2.3401	2.3401	1.3187
O3	2.4244	1.1740		2.6994	3.2879	3.2879	2.2064
F4	1.3134	2.3381	2.6994		2.1532	2.1532	3.4633
F5	1.3243	2.3401	3.2879	2.1532		2.1513	2.7111
F6	1.3243	2.3401	3.2879	2.1532	2.1513		2.7111
F7	2.3284	1.3187	2.2064	3.4633	2.7111	2.7111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.460	C1	C2	F7	109.102
C2	C1	F4	110.077	C2	C1	F5	109.621
C2	C1	F6	109.621	O3	C2	F7	124.437
F4	C1	F5	109.432	F4	C1	F6	109.432
F5	C1	F6	108.633

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

using model chemistry: B1B95/6-31G(2df,p)

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	0.248
2	C	0.305
3	O	-0.272
4	F	-0.056
5	F	-0.081
6	F	-0.081
7	F	-0.063

	x	y	z	Total
	0.734	0.367	0.000	0.820
CHELPG
AIM
ESP

	x	y	z
x	4.459	0.222	0.000
y	0.222	4.080	0.000
z	0.000	0.000	3.290

<r²>	160.118
(<r²>)^1/2	12.654

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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