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	hartrees
Energy at 0K	-548.805555
Energy at 298.15K	-548.807403
HF Energy	-548.137453
Nuclear repulsion energy	329.618258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1946	1825	167.85
2	A'	1383	1297	93.20
3	A'	1313	1232	244.34
4	A'	1138	1067	271.34
5	A'	801	752	4.62
6	A'	674	632	61.47
7	A'	584	547	4.17
8	A'	424	397	6.09
9	A'	390	366	0.07
10	A'	232	217	6.05
11	A"	1270	1191	247.52
12	A"	754	707	14.52
13	A"	493	462	18.77
14	A"	243	228	9.77
15	A"	49	46	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.074	0.574	0.000
C2	-0.316	-0.898	0.000
O3	-1.421	-1.353	0.000
F4	-1.044	1.363	0.000
F5	0.823	0.864	1.117
F6	0.823	0.864	-1.117
F7	0.823	-1.671	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5230	2.4396	1.3678	1.3751	1.3751	2.3670
C2	1.5230		1.1951	2.3746	2.3762	2.3762	1.3765
O3	2.4396	1.1951		2.7419	3.3460	3.3460	2.2661
F4	1.3678	2.3746	2.7419		2.2315	2.2315	3.5618
F5	1.3751	2.3762	3.3460	2.2315		2.2335	2.7698
F6	1.3751	2.3762	3.3460	2.2315	2.2335		2.7698
F7	2.3670	1.3765	2.2661	3.5618	2.7698	2.7698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.249	C1	C2	F7	109.333
C2	C1	F4	110.338	C2	C1	F5	110.044
C2	C1	F6	110.044	O3	C2	F7	123.418
F4	C1	F5	108.887	F4	C1	F6	108.887
F5	C1	F6	108.602

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

using model chemistry: CISD/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: CISD/6-31G

States and conformations

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