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	hartrees
Energy at 0K	-547.779313
Energy at 298.15K	-547.781004
HF Energy	-547.779313
Nuclear repulsion energy	330.849165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1886	1820	137.75
2	A'	1285	1240	261.33
3	A'	1276	1231	24.41
4	A'	1118	1079	212.66
5	A'	771	744	1.60
6	A'	657	634	44.78
7	A'	564	545	3.19
8	A'	405	391	2.98
9	A'	372	359	0.05
10	A'	211	204	4.68
11	A"	1238	1194	214.47
12	A"	745	719	6.64
13	A"	486	469	10.07
14	A"	222	214	5.62
15	A"	39	38	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.076	0.578	0.000
C2	-0.317	-0.895	0.000
O3	-1.420	-1.363	0.000
F4	-1.048	1.342	0.000
F5	0.824	0.866	1.107
F6	0.824	0.866	-1.107
F7	0.824	-1.652	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5248	2.4509	1.3593	1.3666	1.3666	2.3521
C2	1.5248		1.1982	2.3533	2.3722	2.3722	1.3694
O3	2.4509	1.1982		2.7303	3.3508	3.3508	2.2628
F4	1.3593	2.3533	2.7303		2.2267	2.2267	3.5310
F5	1.3666	2.3722	3.3508	2.2267		2.2146	2.7501
F6	1.3666	2.3722	3.3508	2.2267	2.2146		2.7501
F7	2.3521	1.3694	2.2628	3.5310	2.7501	2.7501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.937	C1	C2	F7	108.601
C2	C1	F4	109.233	C2	C1	F5	110.136
C2	C1	F6	110.136	O3	C2	F7	123.463
F4	C1	F5	109.540	F4	C1	F6	109.540
F5	C1	F6	108.239

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

using model chemistry: B3LYP/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	0.786
2	C	0.607
3	O	-0.382
4	F	-0.255
5	F	-0.256
6	F	-0.256
7	F	-0.244

	x	y	z	Total
	0.438	0.321	0.000	0.543
CHELPG
AIM
ESP

	x	y	z
x	3.694	0.177	0.000
y	0.177	2.794	0.000
z	0.000	0.000	2.219

<r²>	166.084
(<r²>)^1/2	12.887

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

using model chemistry: B3LYP/3-21G

States and conformations

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