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	hartrees
Energy at 0K	-550.813716
Energy at 298.15K	-550.815417
HF Energy	-550.813716
Nuclear repulsion energy	333.177820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1929	1857	225.25
2	A'	1308	1259	82.55
3	A'	1223	1177	341.64
4	A'	1078	1037	277.36
5	A'	788	759	7.29
6	A'	668	643	45.50
7	A'	571	550	1.65
8	A'	408	393	1.90
9	A'	370	357	0.06
10	A'	214	206	3.26
11	A"	1167	1123	305.04
12	A"	745	717	15.66
13	A"	494	475	7.47
14	A"	228	219	5.58
15	A"	35	34	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.077	0.584	0.000
C2	-0.310	-0.912	0.000
O3	-1.408	-1.360	0.000
F4	-1.021	1.347	0.000
F5	0.810	0.872	1.094
F6	0.810	0.872	-1.094
F7	0.810	-1.663	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5450	2.4467	1.3370	1.3481	1.3481	2.3635
C2	1.5450		1.1864	2.3677	2.3732	2.3732	1.3482
O3	2.4467	1.1864		2.7345	3.3316	3.3316	2.2384
F4	1.3370	2.3677	2.7345		2.1852	2.1852	3.5228
F5	1.3481	2.3732	3.3316	2.1852		2.1889	2.7611
F6	1.3481	2.3732	3.3316	2.1852	2.1889		2.7611
F7	2.3635	1.3482	2.2384	3.5228	2.7611	2.7611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.719	C1	C2	F7	109.363
C2	C1	F4	110.275	C2	C1	F5	110.048
C2	C1	F6	110.048	O3	C2	F7	123.918
F4	C1	F5	108.939	F4	C1	F6	108.939
F5	C1	F6	108.554

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

using model chemistry: TPSSh/6-31+G**

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	0.823
2	C	0.505
3	O	-0.314
4	F	-0.270
5	F	-0.255
6	F	-0.255
7	F	-0.233

	x	y	z	Total
	0.525	0.302	0.000	0.606
CHELPG
AIM
ESP

	x	y	z
x	5.249	0.220	0.000
y	0.220	4.641	0.000
z	0.000	0.000	3.736

<r²>	165.451
(<r²>)^1/2	12.863

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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