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	hartrees
Energy at 0K	-549.802712
Energy at 298.15K	-549.804694
HF Energy	-548.390243
Nuclear repulsion energy	338.295556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1998	1889	183.65
2	A'	1421	1344	82.07
3	A'	1349	1276	280.63
4	A'	1174	1110	248.03
5	A'	842	796	4.37
6	A'	711	672	50.46
7	A'	611	578	1.77
8	A'	438	414	2.00
9	A'	395	374	0.09
10	A'	228	215	3.30
11	A"	1295	1225	245.22
12	A"	793	750	13.92
13	A"	531	502	8.35
14	A"	243	230	5.38
15	A"	56	53	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.076	0.583	0.000
C2	-0.304	-0.903	0.000
O3	-1.394	-1.346	0.000
F4	-1.005	1.330	0.000
F5	0.799	0.854	1.076
F6	0.799	0.854	-1.076
F7	0.799	-1.628	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5341	2.4261	1.3137	1.3238	1.3238	2.3263
C2	1.5341		1.1769	2.3398	2.3369	2.3369	1.3199
O3	2.4261	1.1769		2.7041	3.2877	3.2877	2.2109
F4	1.3137	2.3398	2.7041		2.1529	2.1529	3.4641
F5	1.3238	2.3369	3.2877	2.1529		2.1517	2.7056
F6	1.3238	2.3369	3.2877	2.1529	2.1517		2.7056
F7	2.3263	1.3199	2.2109	3.4641	2.7056	2.7056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.497	C1	C2	F7	108.968
C2	C1	F4	110.256	C2	C1	F5	109.493
C2	C1	F6	109.493	O3	C2	F7	124.535
F4	C1	F5	109.424	F4	C1	F6	109.424
F5	C1	F6	108.726

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

using model chemistry: CCSD/6-31G(2df,p)

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: CCSD/6-31G(2df,p)

States and conformations

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