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	hartrees
Energy at 0K	-911.225078
Energy at 298.15K	-911.226673
HF Energy	-911.225078
Nuclear repulsion energy	393.926547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	517	494	14.51
2	A'	402	385	0.05
3	A'	337	322	3.43
4	A'	195	187	1.37
5	A"	1215	1162	273.73
6	A"	720	688	5.08
7	A'	1924	1841	295.73
8	A'	1284	1228	97.21
9	A'	1252	1198	242.51
10	A'	938	898	265.89
11	A'	757	724	74.78
12	A'	587	562	7.46
13	A"	523	501	7.04
14	A"	242	232	5.30
15	A"	46	44	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.539	-0.691	0.000
C2	0.079	0.795	0.000
O3	0.818	1.708	0.000
F4	1.858	-0.750	0.000
F5	0.079	-1.313	1.081
F6	0.079	-1.313	-1.081
Cl7	-1.671	0.947	0.000

	C1	C2	O3	F4	F5	F6	Cl7
C1		1.5560	2.4154	1.3210	1.3290	1.3290	2.7508
C2	1.5560		1.1743	2.3567	2.3693	2.3693	1.7566
O3	2.4154	1.1743		2.6691	3.2925	3.2925	2.6028
F4	1.3210	2.3567	2.6691		2.1565	2.1565	3.9162
F5	1.3290	2.3693	3.2925	2.1565		2.1620	3.0561
F6	1.3290	2.3693	3.2925	2.1565	2.1620		3.0561
Cl7	2.7508	1.7566	2.6028	3.9162	3.0561	3.0561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.815	C1	C2	F7	112.138
C2	C1	F4	109.735	C2	C1	F5	110.170
C2	C1	F6	110.170	O3	C2	F7	124.047
F4	C1	F5	108.939	F4	C1	F6	108.939
F5	C1	F6	108.857

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	1.250
2	C	0.340
3	O	-0.486
4	F	-0.339
5	F	-0.331
6	F	-0.331
7	Cl	-0.104

	x	y	z	Total
	-0.713	-0.413	0.000	0.824
CHELPG
AIM
ESP

	x	y	z
x	8.208	-0.103	0.000
y	-0.103	6.592	0.000
z	0.000	0.000	5.303

<r²>	215.946
(<r²>)^1/2	14.695

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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