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	hartrees
Energy at 0K	-547.779271
Energy at 298.15K	-547.780948
HF Energy	-547.779271
Nuclear repulsion energy	330.843681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1885	1819	137.83
2	A'	1285	1240	261.31
3	A'	1276	1231	24.29
4	A'	1118	1079	212.55
5	A'	771	744	1.60
6	A'	656	633	44.86
7	A'	565	545	3.18
8	A'	405	391	2.97
9	A'	371	358	0.05
10	A'	210	202	4.68
11	A"	1238	1194	214.49
12	A"	745	719	6.65
13	A"	485	468	10.06
14	A"	221	213	5.65
15	A"	34	33	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.076	0.579	0.000
C2	-0.317	-0.895	0.000
O3	-1.420	-1.362	0.000
F4	-1.048	1.343	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	2.4505	1.3594	1.3666	1.3666	2.3527
C2	1.5248		1.1983	2.3538	2.3719	2.3719	1.3693
O3	2.4505	1.1983		2.7301	3.3503	3.3503	2.2629
F4	1.3594	2.3538	2.7301		2.2268	2.2268	3.5317
F5	1.3666	2.3719	3.3503	2.2268		2.2144	2.7504
F6	1.3666	2.3719	3.3503	2.2268	2.2144		2.7504
F7	2.3527	1.3693	2.2629	3.5317	2.7504	2.7504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.889	C1	C2	F7	108.645
C2	C1	F4	109.263	C2	C1	F5	110.119
C2	C1	F6	110.119	O3	C2	F7	123.466
F4	C1	F5	109.548	F4	C1	F6	109.548
F5	C1	F6	108.227

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

using model chemistry: B3LYPultrafine/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	-0.257
6	F	-0.257
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	0.176	0.000
y	0.176	2.794	0.000
z	0.000	0.000	2.219

<r²>	166.089
(<r²>)^1/2	12.888

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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