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	hartrees
Energy at 0K	-548.265026
Energy at 298.15K	-548.266979
HF Energy	-548.265026
Nuclear repulsion energy	332.243003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2047	1843	248.23
2	A'	1415	1274	127.90
3	A'	1307	1177	282.86
4	A'	1143	1029	311.09
5	A'	819	737	6.48
6	A'	693	624	75.32
7	A'	602	542	4.32
8	A'	436	392	7.61
9	A'	397	358	0.03
10	A'	238	215	7.39
11	A"	1261	1136	283.96
12	A"	809	728	27.48
13	A"	508	458	23.06
14	A"	258	233	12.46
15	A"	53	48	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.072	0.574	0.000
C2	-0.309	-0.908	0.000
O3	-1.401	-1.353	0.000
F4	-1.033	1.353	0.000
F5	0.812	0.870	1.103
F6	0.812	0.870	-1.103
F7	0.812	-1.667	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5302	2.4253	1.3524	1.3609	1.3609	2.3601
C2	1.5302		1.1795	2.3750	2.3739	2.3739	1.3539
O3	2.4253	1.1795		2.7312	3.3252	3.3252	2.2360
F4	1.3524	2.3750	2.7312		2.2036	2.2036	3.5399
F5	1.3609	2.3739	3.3252	2.2036		2.2056	2.7664
F6	1.3609	2.3739	3.3252	2.2036	2.2056		2.7664
F7	2.3601	1.3539	2.2360	3.5399	2.7664	2.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.540	C1	C2	F7	109.685
C2	C1	F4	110.803	C2	C1	F5	110.252
C2	C1	F6	110.252	O3	C2	F7	123.775
F4	C1	F5	108.606	F4	C1	F6	108.606
F5	C1	F6	108.255

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

using model chemistry: HF/SDD

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	0.772
2	C	0.541
3	O	-0.230
4	F	-0.257
5	F	-0.269
6	F	-0.269
7	F	-0.287

	x	y	z	Total
	0.198	0.098	0.000	0.221
CHELPG
AIM
ESP

	x	y	z
x	4.033	0.247	0.000
y	0.247	2.970	0.000
z	0.000	0.000	2.503

<r²>	167.471
(<r²>)^1/2	12.941

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

using model chemistry: HF/SDD

States and conformations

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