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	hartrees
Energy at 0K	-114.593505
Energy at 298.15K	-114.594789
HF Energy	-114.593505
Nuclear repulsion energy	171.619905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1776	1776	256.64
2	A'	1224	1224	73.06
3	A'	1172	1172	184.71
4	A'	905	905	270.08
5	A'	693	693	50.19
6	A'	539	539	13.50
7	A'	489	489	12.56
8	A'	382	382	2.22
9	A'	319	319	1.40
10	A'	189	189	3.20
11	A"	1140	1140	267.43
12	A"	666	666	2.53
13	A"	461	461	9.68
14	A"	225	225	6.11
15	A"	36	36	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.553	-0.690	0.000
C2	0.080	0.812	0.000
O3	0.841	1.758	0.000
F4	1.933	-0.761	0.000
F5	0.080	-1.353	1.126
F6	0.080	-1.353	-1.126
Cl7	-1.728	0.965	0.000

	C1	C2	O3	F4	F5	F6	Cl7
C1		1.5744	2.4652	1.3825	1.3892	1.3892	2.8181
C2	1.5744		1.2145	2.4304	2.4399	2.4399	1.8149
O3	2.4652	1.2145		2.7454	3.3950	3.3950	2.6892
F4	1.3825	2.4304	2.7454		2.2477	2.2477	4.0478
F5	1.3892	2.4399	3.3950	2.2477		2.2514	3.1481
F6	1.3892	2.4399	3.3950	2.2477	2.2514		3.1481
Cl7	2.8181	1.8149	2.6892	4.0478	3.1481	3.1481

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.730	C1	C2	F7	112.306
C2	C1	F4	110.389	C2	C1	F5	110.680
C2	C1	F6	110.680	O3	C2	F7	123.964
F4	C1	F5	108.379	F4	C1	F6	108.379
F5	C1	F6	108.254

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

using model chemistry: wB97X-D/CEP-31G

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	0.238
2	C	-0.125
3	O	0.065
4	F	-0.081
5	F	-0.094
6	F	-0.094
7	Cl	0.091

	x	y	z	Total
	-0.711	-0.036	0.000	0.712
CHELPG
AIM
ESP

	x	y	z
x	4.485	0.182	0.000
y	0.182	3.520	0.000
z	0.000	0.000	2.872

<r²>	158.505
(<r²>)^1/2	12.590

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

using model chemistry: wB97X-D/CEP-31G

States and conformations

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