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	hartrees
Energy at 0K	-547.254805
Energy at 298.15K	-547.256506
HF Energy	-546.986850
Nuclear repulsion energy	330.698182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1850	1850	119.72
2	A'	1303	1303	254.93
3	A'	1291	1291	32.88
4	A'	1123	1123	216.32
5	A'	772	772	1.57
6	A'	658	658	46.89
7	A'	570	570	3.74
8	A'	409	409	3.32
9	A'	374	374	0.08
10	A'	211	211	5.08
11	A"	1259	1259	216.76
12	A"	745	745	6.18
13	A"	490	490	11.58
14	A"	225	225	6.17
15	A"	39	39	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.077	0.577	0.000
C2	-0.319	-0.893	0.000
O3	-1.427	-1.361	0.000
F4	-1.046	1.343	0.000
F5	0.825	0.864	1.107
F6	0.825	0.864	-1.107
F7	0.825	-1.650	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5220	2.4538	1.3601	1.3666	1.3666	2.3494
C2	1.5220		1.2033	2.3510	2.3707	2.3707	1.3724
O3	2.4538	1.2033		2.7312	3.3543	3.3543	2.2709
F4	1.3601	2.3510	2.7312		2.2268	2.2268	3.5304
F5	1.3666	2.3707	3.3543	2.2268		2.2144	2.7472
F6	1.3666	2.3707	3.3543	2.2268	2.2144		2.7472
F7	2.3494	1.3724	2.2709	3.5304	2.7472	2.7472

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	128.031	C1	C2	F7	108.416
C2	C1	F4	109.188	C2	C1	F5	110.197
C2	C1	F6	110.197	O3	C2	F7	123.552
F4	C1	F5	109.505	F4	C1	F6	109.505
F5	C1	F6	108.232

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

using model chemistry: B2PLYP=FULL/3-21G*

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/3-21G*

States and conformations

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