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	hartrees
Energy at 0K	-550.098040
Energy at 298.15K	-550.100025
HF Energy	-548.568283
Nuclear repulsion energy	337.126546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1968	1881	195.44
2	A'	1399	1337	91.71
3	A'	1320	1261	310.11
4	A'	1151	1100	273.58
5	A'	832	795	5.70
6	A'	710	678	48.49
7	A'	609	582	1.81
8	A'	436	417	2.00
9	A'	394	377	0.11
10	A'	232	222	3.39
11	A"	1267	1211	279.54
12	A"	789	754	15.52
13	A"	531	507	8.78
14	A"	248	237	5.92
15	A"	50	47	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.077	0.584	0.000
C2	-0.303	-0.906	0.000
O3	-1.394	-1.350	0.000
F4	-1.008	1.332	0.000
F5	0.799	0.864	1.079
F6	0.799	0.864	-1.079
F7	0.799	-1.644	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5377	2.4295	1.3181	1.3281	1.3281	2.3418
C2	1.5377		1.1773	2.3462	2.3476	2.3476	1.3265
O3	2.4295	1.1773		2.7092	3.2974	3.2974	2.2124
F4	1.3181	2.3462	2.7092		2.1564	2.1564	3.4815
F5	1.3281	2.3476	3.2974	2.1564		2.1579	2.7298
F6	1.3281	2.3476	3.2974	2.1564	2.1579		2.7298
F7	2.3418	1.3265	2.2124	3.4815	2.7298	2.7298

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.472	C1	C2	F7	109.475
C2	C1	F4	110.249	C2	C1	F5	109.791
C2	C1	F6	109.791	O3	C2	F7	124.052
F4	C1	F5	109.161	F4	C1	F6	109.161
F5	C1	F6	108.660

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

using model chemistry: QCISD/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: QCISD/cc-pVTZ

States and conformations

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