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	hartrees
Energy at 0K	-546.141307
Energy at 298.15K	-546.143032
HF Energy	-545.352599
Nuclear repulsion energy	329.446394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1846	1789	103.87
2	A'	1325	1284	208.38
3	A'	1301	1261	61.02
4	A'	1134	1099	224.70
5	A'	771	747	1.36
6	A'	661	641	52.11
7	A'	572	554	4.24
8	A'	414	401	3.84
9	A'	373	361	0.12
10	A'	210	203	5.36
11	A"	1287	1247	208.56
12	A"	735	712	5.97
13	A"	493	478	14.21
14	A"	227	220	7.09
15	A"	39	38	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.079	0.581	0.000
C2	-0.317	-0.898	0.000
O3	-1.431	-1.364	0.000
F4	-1.050	1.347	0.000
F5	0.827	0.870	1.111
F6	0.827	0.870	-1.111
F7	0.827	-1.664	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5305	2.4617	1.3645	1.3701	1.3701	2.3661
C2	1.5305		1.2074	2.3615	2.3807	2.3807	1.3767
O3	2.4617	1.2074		2.7374	3.3647	3.3647	2.2775
F4	1.3645	2.3615	2.7374		2.2328	2.2328	3.5482
F5	1.3701	2.3807	3.3647	2.2328		2.2213	2.7668
F6	1.3701	2.3807	3.3647	2.2328	2.2213		2.7668
F7	2.3661	1.3767	2.2775	3.5482	2.7668	2.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.688	C1	C2	F7	108.838
C2	C1	F4	109.182	C2	C1	F5	110.194
C2	C1	F6	110.194	O3	C2	F7	123.474
F4	C1	F5	109.469	F4	C1	F6	109.469
F5	C1	F6	108.315

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

using model chemistry: QCISD/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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All results from a given calculation for CF3COF (trifluoroacetyl fluoride)

using model chemistry: QCISD/3-21G

States and conformations

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