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	hartrees
Energy at 0K	-122.145191
Energy at 298.15K	-122.147346
HF Energy	-122.145191
Nuclear repulsion energy	186.327269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2162	1941	325.28
2	A'	1526	1370	132.61
3	A'	1434	1287	386.22
4	A'	1241	1115	351.80
5	A'	895	803	5.83
6	A'	756	679	71.04
7	A'	645	579	2.45
8	A'	464	416	3.23
9	A'	416	373	0.17
10	A'	245	220	4.99
11	A"	1379	1238	345.78
12	A"	848	761	25.50
13	A"	562	505	14.05
14	A"	265	238	8.97
15	A"	53	48	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.077	0.590	0.000
C2	-0.297	-0.916	0.000
O3	-1.381	-1.359	0.000
F4	-1.005	1.329	0.000
F5	0.793	0.871	1.072
F6	0.793	0.871	-1.072
F7	0.793	-1.646	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5522	2.4338	1.3097	1.3196	1.3196	2.3479
C2	1.5522		1.1710	2.3539	2.3520	2.3520	1.3114
O3	2.4338	1.1710		2.7134	3.2936	3.2936	2.1930
F4	1.3097	2.3539	2.7134		2.1428	2.1428	3.4755
F5	1.3196	2.3520	3.2936	2.1428		2.1442	2.7356
F6	1.3196	2.3520	3.2936	2.1428	2.1442		2.7356
F7	2.3479	1.3114	2.1930	3.4755	2.7356	2.7356

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.118	C1	C2	F7	109.862
C2	C1	F4	110.388	C2	C1	F5	109.706
C2	C1	F6	109.706	O3	C2	F7	124.020
F4	C1	F5	109.169	F4	C1	F6	109.169
F5	C1	F6	108.672

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

using model chemistry: HF/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	0.494
2	C	0.273
3	O	-0.105
4	F	-0.149
5	F	-0.172
6	F	-0.172
7	F	-0.169

	x	y	z	Total
	0.775	0.409	0.000	0.876
CHELPG
AIM
ESP

	x	y	z
x	3.975	0.266	0.000
y	0.266	3.367	0.000
z	0.000	0.000	2.827

<r²>	129.604
(<r²>)^1/2	11.384

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

using model chemistry: HF/CEP-31G*

States and conformations

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