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	hartrees
Energy at 0K	-547.656639
Energy at 298.15K	-547.658329
HF Energy	-547.656639
Nuclear repulsion energy	332.780021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1922	1839	144.03
2	A'	1323	1266	271.48
3	A'	1313	1256	20.97
4	A'	1147	1097	220.11
5	A'	787	753	1.53
6	A'	665	636	50.11
7	A'	570	545	3.67
8	A'	408	391	3.23
9	A'	372	356	0.07
10	A'	199	191	4.98
11	A"	1275	1220	220.32
12	A"	754	721	6.65
13	A"	488	467	11.44
14	A"	218	208	6.04
15	A"	33	32	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.076	0.575	0.000
C2	-0.313	-0.891	0.000
O3	-1.413	-1.354	0.000
F4	-1.043	1.331	0.000
F5	0.819	0.863	1.100
F6	0.819	0.863	-1.100
F7	0.819	-1.644	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5171	2.4368	1.3508	1.3579	1.3579	2.3404
C2	1.5171		1.1933	2.3392	2.3597	2.3597	1.3596
O3	2.4368	1.1933		2.7102	3.3324	3.3324	2.2509
F4	1.3508	2.3392	2.7102		2.2127	2.2127	3.5101
F5	1.3579	2.3597	3.3324	2.2127		2.1994	2.7378
F6	1.3579	2.3597	3.3324	2.2127	2.1994		2.7378
F7	2.3404	1.3596	2.2509	3.5101	2.7378	2.7378

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.667	C1	C2	F7	108.766
C2	C1	F4	109.169	C2	C1	F5	110.198
C2	C1	F6	110.198	O3	C2	F7	123.568
F4	C1	F5	109.550	F4	C1	F6	109.550
F5	C1	F6	108.160

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

using model chemistry: B1B95/3-21G

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	0.806
2	C	0.631
3	O	-0.389
4	F	-0.263
5	F	-0.265
6	F	-0.265
7	F	-0.255

	x	y	z	Total
	0.427	0.299	0.000	0.521
CHELPG
AIM
ESP

	x	y	z
x	3.636	0.179	0.000
y	0.179	2.723	0.000
z	0.000	0.000	2.183

<r²>	164.502
(<r²>)^1/2	12.826

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

using model chemistry: B1B95/3-21G

States and conformations

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