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	hartrees
Energy at 0K	-550.811285
Energy at 298.15K	-550.813169
HF Energy	-550.811285
Nuclear repulsion energy	335.590066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1963	1893	237.12
2	A'	1323	1276	77.92
3	A'	1250	1205	356.46
4	A'	1108	1068	292.88
5	A'	810	781	7.06
6	A'	699	674	45.06
7	A'	593	572	1.54
8	A'	425	410	1.91
9	A'	384	370	0.08
10	A'	231	223	3.59
11	A"	1194	1151	310.91
12	A"	768	741	19.28
13	A"	521	502	7.68
14	A"	241	232	6.20
15	A"	46	44	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.077	0.587	0.000
C2	-0.304	-0.914	0.000
O3	-1.392	-1.355	0.000
F4	-1.016	1.333	0.000
F5	0.801	0.873	1.085
F6	0.801	0.873	-1.085
F7	0.801	-1.658	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5487	2.4356	1.3238	1.3351	1.3351	2.3592
C2	1.5487		1.1742	2.3573	2.3645	2.3645	1.3323
O3	2.4356	1.1742		2.7147	3.3094	3.3094	2.2138
F4	1.3238	2.3573	2.7147		2.1660	2.1660	3.5002
F5	1.3351	2.3645	3.3094	2.1660		2.1697	2.7539
F6	1.3351	2.3645	3.3094	2.1660	2.1697		2.7539
F7	2.3592	1.3323	2.2138	3.5002	2.7539	2.7539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.337	C1	C2	F7	109.716
C2	C1	F4	110.053	C2	C1	F5	109.934
C2	C1	F6	109.934	O3	C2	F7	123.947
F4	C1	F5	109.102	F4	C1	F6	109.102
F5	C1	F6	108.689

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

using model chemistry: B3PW91/TZVP

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	0.399
2	C	0.293
3	O	-0.193
4	F	-0.117
5	F	-0.129
6	F	-0.129
7	F	-0.124

	x	y	z	Total
	0.550	0.299	0.000	0.625
CHELPG
AIM
ESP

	x	y	z
x	4.719	0.213	0.000
y	0.213	4.045	0.000
z	0.000	0.000	3.278

<r²>	163.646
(<r²>)^1/2	12.792

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

using model chemistry: B3PW91/TZVP

States and conformations

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