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	hartrees
Energy at 0K	-549.488623
Energy at 298.15K	-549.490522
HF Energy	-548.352762
Nuclear repulsion energy	335.651917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1995	1895	173.61
2	A'	1426	1354	93.87
3	A'	1341	1274	290.91
4	A'	1163	1105	271.79
5	A'	829	787	5.76
6	A'	696	661	51.39
7	A'	601	571	1.91
8	A'	431	409	2.53
9	A'	393	373	0.07
10	A'	229	217	3.80
11	A"	1291	1226	268.89
12	A"	772	733	13.28
13	A"	518	492	9.66
14	A"	241	228	6.33
15	A"	50	47	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.076	0.580	0.000
C2	-0.308	-0.900	0.000
O3	-1.407	-1.344	0.000
F4	-1.014	1.342	0.000
F5	0.806	0.854	1.088
F6	0.806	0.854	-1.088
F7	0.806	-1.641	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5286	2.4293	1.3297	1.3386	1.3386	2.3381
C2	1.5286		1.1860	2.3497	2.3448	2.3448	1.3382
O3	2.4293	1.1860		2.7138	3.3032	3.3032	2.2334
F4	1.3297	2.3497	2.7138		2.1759	2.1759	3.4942
F5	1.3386	2.3448	3.3032	2.1759		2.1767	2.7218
F6	1.3386	2.3448	3.3032	2.1759	2.1767		2.7218
F7	2.3381	1.3382	2.2334	3.4942	2.7218	2.7218

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.536	C1	C2	F7	109.112
C2	C1	F4	110.392	C2	C1	F5	109.555
C2	C1	F6	109.555	O3	C2	F7	124.352
F4	C1	F5	109.265	F4	C1	F6	109.265
F5	C1	F6	108.783

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

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

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=FULL/6-31G*

States and conformations

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