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	hartrees
Energy at 0K	-550.080222
Energy at 298.15K	-550.082245
HF Energy	-548.569304
Nuclear repulsion energy	337.844554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2004	1871	199.70
2	A'	1417	1323	92.09
3	A'	1338	1249	313.87
4	A'	1170	1092	280.54
5	A'	842	786	5.78
6	A'	719	671	50.98
7	A'	615	574	1.83
8	A'	441	412	2.18
9	A'	398	371	0.11
10	A'	234	219	3.42
11	A"	1285	1200	281.32
12	A"	798	745	15.96
13	A"	536	500	9.20
14	A"	250	233	6.04
15	A"	51	48	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.077	0.584	0.000
C2	-0.301	-0.906	0.000
O3	-1.388	-1.348	0.000
F4	-1.008	1.328	0.000
F5	0.797	0.863	1.077
F6	0.797	0.863	-1.077
F7	0.797	-1.642	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5372	2.4241	1.3151	1.3251	1.3251	2.3393
C2	1.5372		1.1733	2.3432	2.3445	2.3445	1.3216
O3	2.4241	1.1733		2.7024	3.2898	3.2898	2.2049
F4	1.3151	2.3432	2.7024		2.1520	2.1520	3.4750
F5	1.3251	2.3445	3.2898	2.1520		2.1531	2.7268
F6	1.3251	2.3445	3.2898	2.1520	2.1531		2.7268
F7	2.3393	1.3216	2.2049	3.4750	2.7268	2.7268

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.320	C1	C2	F7	109.592
C2	C1	F4	110.231	C2	C1	F5	109.765
C2	C1	F6	109.765	O3	C2	F7	124.088
F4	C1	F5	109.193	F4	C1	F6	109.193
F5	C1	F6	108.665

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

using model chemistry: CCD/cc-pVTZ

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: CCD/cc-pVTZ

States and conformations

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