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	hartrees
Energy at 0K	-550.692880
Energy at 298.15K	-550.694713
HF Energy	-550.692880
Nuclear repulsion energy	335.562730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1986	1891	238.15
2	A'	1357	1292	85.93
3	A'	1276	1215	343.73
4	A'	1123	1068	282.54
5	A'	816	777	6.71
6	A'	691	658	49.59
7	A'	589	561	1.68
8	A'	421	401	2.00
9	A'	383	365	0.08
10	A'	224	214	3.30
11	A"	1220	1162	305.71
12	A"	768	731	17.10
13	A"	512	487	8.49
14	A"	237	225	5.93
15	A"	39	37	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.077	0.584	0.000
C2	-0.304	-0.909	0.000
O3	-1.397	-1.353	0.000
F4	-1.015	1.336	0.000
F5	0.803	0.868	1.086
F6	0.803	0.868	-1.086
F7	0.803	-1.653	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5412	2.4340	1.3257	1.3366	1.3366	2.3517
C2	1.5412		1.1794	2.3552	2.3586	2.3586	1.3337
O3	2.4340	1.1794		2.7161	3.3092	3.3092	2.2204
F4	1.3257	2.3552	2.7161		2.1684	2.1684	3.4983
F5	1.3366	2.3586	3.3092	2.1684		2.1715	2.7446
F6	1.3366	2.3586	3.3092	2.1684	2.1715		2.7446
F7	2.3517	1.3337	2.2204	3.4983	2.7446	2.7446

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.411	C1	C2	F7	109.563
C2	C1	F4	110.245	C2	C1	F5	109.885
C2	C1	F6	109.885	O3	C2	F7	124.025
F4	C1	F5	109.072	F4	C1	F6	109.072
F5	C1	F6	108.650

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

using model chemistry: mPW1PW91/6-31+G**

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	0.855
2	C	0.522
3	O	-0.327
4	F	-0.281
5	F	-0.264
6	F	-0.264
7	F	-0.240

	x	y	z	Total
	0.589	0.321	0.000	0.671
CHELPG
AIM
ESP

	x	y	z
x	5.041	0.222	0.000
y	0.222	4.425	0.000
z	0.000	0.000	3.602

<r²>	163.511
(<r²>)^1/2	12.787

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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