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	hartrees
Energy at 0K	-114.768591
Energy at 298.15K	-114.770082
HF Energy	-114.768591
Nuclear repulsion energy	176.062712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	513	513	15.49
2	A'	394	394	0.17
3	A'	332	332	3.66
4	A'	192	192	1.30
5	A"	1214	1214	308.62
6	A"	700	700	4.36
7	A'	1894	1894	306.75
8	A'	1283	1283	99.06
9	A'	1248	1248	265.46
10	A'	931	931	292.79
11	A'	744	744	79.35
12	A'	576	576	8.01
13	A"	508	508	8.33
14	A"	234	234	6.33
15	A"	40	40	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.542	-0.699	0.000
C2	0.079	0.801	0.000
O3	0.830	1.720	0.000
F4	1.874	-0.757	0.000
F5	0.079	-1.326	1.091
F6	0.079	-1.326	-1.091
Cl7	-1.684	0.960	0.000

	C1	C2	O3	F4	F5	F6	Cl7
C1		1.5699	2.4357	1.3331	1.3408	1.3408	2.7762
C2	1.5699		1.1866	2.3772	2.3906	2.3906	1.7701
O3	2.4357	1.1866		2.6882	3.3214	3.3214	2.6263
F4	1.3331	2.3772	2.6882		2.1762	2.1762	3.9507
F5	1.3408	2.3906	3.3214	2.1762		2.1812	3.0860
F6	1.3408	2.3906	3.3214	2.1762	2.1812		3.0860
Cl7	2.7762	1.7701	2.6263	3.9507	3.0860	3.0860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.569	C1	C2	F7	112.309
C2	C1	F4	109.678	C2	C1	F5	110.187
C2	C1	F6	110.187	O3	C2	F7	124.122
F4	C1	F5	108.950	F4	C1	F6	108.950
F5	C1	F6	108.859

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

using model chemistry: wB97X-D/CEP-121G*

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	0.662
2	C	0.073
3	O	-0.161
4	F	-0.169
5	F	-0.181
6	F	-0.181
7	Cl	-0.043

	x	y	z	Total
	-0.653	-0.397	0.000	0.764
CHELPG
AIM
ESP

	x	y	z
x	4.552	0.224	0.000
y	0.224	4.007	0.000
z	0.000	0.000	3.228

<r²>	151.233
(<r²>)^1/2	12.298

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

using model chemistry: wB97X-D/CEP-121G*

States and conformations

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