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	hartrees
Energy at 0K	-549.506851
Energy at 298.15K	-549.508786
HF Energy	-548.371297
Nuclear repulsion energy	335.479474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2017	1879	207.43
2	A'	1408	1312	100.37
3	A'	1317	1227	317.46
4	A'	1147	1069	286.70
5	A'	828	771	7.32
6	A'	698	651	54.33
7	A'	600	559	1.94
8	A'	431	402	2.69
9	A'	392	365	0.07
10	A'	232	216	3.54
11	A"	1264	1178	295.80
12	A"	780	726	16.24
13	A"	519	484	10.61
14	A"	248	231	6.77
15	A"	51	48	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.076	0.581	0.000
C2	-0.307	-0.905	0.000
O3	-1.401	-1.348	0.000
F4	-1.014	1.342	0.000
F5	0.805	0.860	1.088
F6	0.805	0.860	-1.088
F7	0.805	-1.648	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5347	2.4295	1.3291	1.3389	1.3389	2.3455
C2	1.5347		1.1809	2.3556	2.3527	2.3527	1.3368
O3	2.4295	1.1809		2.7172	3.3053	3.3053	2.2264
F4	1.3291	2.3556	2.7172		2.1732	2.1732	3.4997
F5	1.3389	2.3527	3.3053	2.1732		2.1759	2.7343
F6	1.3389	2.3527	3.3053	2.1732	2.1759		2.7343
F7	2.3455	1.3368	2.2264	3.4997	2.7343	2.7343

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.440	C1	C2	F7	109.343
C2	C1	F4	110.479	C2	C1	F5	109.727
C2	C1	F6	109.727	O3	C2	F7	124.217
F4	C1	F5	109.089	F4	C1	F6	109.089
F5	C1	F6	108.698

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

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

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