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	hartrees
Energy at 0K	-550.420351
Energy at 298.15K	-550.422204
HF Energy	-550.032247
Nuclear repulsion energy	334.965341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1940	1859	191.61
2	A'	1364	1308	88.55
3	A'	1276	1223	328.83
4	A'	1110	1064	287.50
5	A'	805	772	6.77
6	A'	687	658	44.59
7	A'	591	567	1.81
8	A'	424	406	1.96
9	A'	386	370	0.07
10	A'	224	215	3.86
11	A"	1224	1173	296.52
12	A"	768	737	14.92
13	A"	515	493	7.76
14	A"	237	227	5.65
15	A"	40	39	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.077	0.582	0.000
C2	-0.308	-0.905	0.000
O3	-1.405	-1.351	0.000
F4	-1.016	1.339	0.000
F5	0.806	0.865	1.088
F6	0.806	0.865	-1.088
F7	0.806	-1.653	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5357	2.4357	1.3299	1.3397	1.3397	2.3504
C2	1.5357		1.1846	2.3528	2.3574	2.3574	1.3419
O3	2.4357	1.1846		2.7173	3.3143	3.3143	2.2323
F4	1.3299	2.3528	2.7173		2.1747	2.1747	3.5029
F5	1.3397	2.3574	3.3143	2.1747		2.1750	2.7426
F6	1.3397	2.3574	3.3143	2.1747	2.1750		2.7426
F7	2.3504	1.3419	2.2323	3.5029	2.7426	2.7426

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.625	C1	C2	F7	109.345
C2	C1	F4	110.170	C2	C1	F5	109.950
C2	C1	F6	109.950	O3	C2	F7	124.030
F4	C1	F5	109.101	F4	C1	F6	109.101
F5	C1	F6	108.537

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

using model chemistry: B2PLYP=FULL/cc-pVDZ

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: B2PLYP=FULL/cc-pVDZ

States and conformations

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