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	hartrees
Energy at 0K	-550.498475
Energy at 298.15K	-550.500175
HF Energy	-550.498475
Nuclear repulsion energy	332.103676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1882	1861	212.54
2	A'	1246	1232	68.31
3	A'	1171	1157	340.95
4	A'	1041	1029	267.62
5	A'	769	760	8.01
6	A'	665	657	36.82
7	A'	565	558	1.34
8	A'	405	400	1.47
9	A'	369	365	0.05
10	A'	223	220	3.23
11	A"	1114	1101	298.31
12	A"	730	721	16.78
13	A"	496	491	5.38
14	A"	229	227	5.22
15	A"	41	40	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.078	0.589	0.000
C2	-0.312	-0.917	0.000
O3	-1.410	-1.364	0.000
F4	-1.025	1.350	0.000
F5	0.811	0.877	1.098
F6	0.811	0.877	-1.098
F7	0.811	-1.672	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5556	2.4556	1.3397	1.3516	1.3516	2.3768
C2	1.5556		1.1856	2.3760	2.3843	2.3843	1.3536
O3	2.4556	1.1856		2.7413	3.3411	3.3411	2.2425
F4	1.3397	2.3760	2.7413		2.1914	2.1914	3.5357
F5	1.3516	2.3843	3.3411	2.1914		2.1966	2.7749
F6	1.3516	2.3843	3.3411	2.1914	2.1966		2.7749
F7	2.3768	1.3536	2.2425	3.5357	2.7749	2.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.702	C1	C2	F7	109.375
C2	C1	F4	110.068	C2	C1	F5	109.994
C2	C1	F6	109.994	O3	C2	F7	123.924
F4	C1	F5	109.028	F4	C1	F6	109.028
F5	C1	F6	108.699

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

using model chemistry: PBEPBEultrafine/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	0.303
2	C	0.224
3	O	-0.147
4	F	-0.086
5	F	-0.098
6	F	-0.098
7	F	-0.098

	x	y	z	Total
	0.488	0.301	0.000	0.574
CHELPG
AIM
ESP

	x	y	z
x	5.024	0.207	0.000
y	0.207	4.380	0.000
z	0.000	0.000	3.490

<r²>	166.495
(<r²>)^1/2	12.903

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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