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	hartrees
Energy at 0K	-550.431993
Energy at 298.15K	-550.433663
HF Energy	-550.431993
Nuclear repulsion energy	332.504685

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1892	1873	204.34
2	A'	1264	1251	73.18
3	A'	1185	1173	327.41
4	A'	1046	1035	270.27
5	A'	772	764	7.40
6	A'	663	656	37.57
7	A'	564	558	1.37
8	A'	405	401	1.48
9	A'	370	366	0.05
10	A'	217	215	3.38
11	A"	1131	1119	286.43
12	A"	732	725	15.11
13	A"	494	489	5.17
14	A"	225	223	4.80
15	A"	38	38	0.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.077	0.585	0.000
C2	-0.314	-0.912	0.000
O3	-1.411	-1.361	0.000
F4	-1.024	1.350	0.000
F5	0.812	0.871	1.097
F6	0.812	0.871	-1.097
F7	0.812	-1.665	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5471	2.4502	1.3404	1.3514	1.3514	2.3673
C2	1.5471		1.1860	2.3701	2.3770	2.3770	1.3549
O3	2.4502	1.1860		2.7381	3.3362	3.3362	2.2444
F4	1.3404	2.3701	2.7381		2.1920	2.1920	3.5299
F5	1.3514	2.3770	3.3362	2.1920		2.1947	2.7633
F6	1.3514	2.3770	3.3362	2.1920	2.1947		2.7633
F7	2.3673	1.3549	2.2444	3.5299	2.7633	2.7633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.898	C1	C2	F7	109.148
C2	C1	F4	110.130	C2	C1	F5	110.003
C2	C1	F6	110.003	O3	C2	F7	123.954
F4	C1	F5	109.043	F4	C1	F6	109.043
F5	C1	F6	108.586

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

using model chemistry: PBEPBEultrafine/6-311G*

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	0.524
2	C	0.281
3	O	-0.197
4	F	-0.145
5	F	-0.157
6	F	-0.157
7	F	-0.148

	x	y	z	Total
	0.522	0.329	0.000	0.617
CHELPG
AIM
ESP

	x	y	z
x	4.412	0.200	0.000
y	0.200	3.774	0.000
z	0.000	0.000	2.990

<r²>	165.465
(<r²>)^1/2	12.863

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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