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	hartrees
Energy at 0K	-549.265781
Energy at 298.15K	-549.267827
HF Energy	-548.356344
Nuclear repulsion energy	338.625232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2103	1943	230.09
2	A'	1492	1378	106.95
3	A'	1402	1295	322.11
4	A'	1218	1125	303.66
5	A'	869	803	5.78
6	A'	730	674	59.07
7	A'	626	578	2.09
8	A'	449	415	2.96
9	A'	409	377	0.09
10	A'	238	220	4.29
11	A"	1349	1246	290.59
12	A"	818	755	19.28
13	A"	540	499	11.66
14	A"	250	231	7.46
15	A"	51	48	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.075	0.578	0.000
C2	-0.302	-0.898	0.000
O3	-1.389	-1.337	0.000
F4	-1.007	1.329	0.000
F5	0.797	0.851	1.078
F6	0.797	0.851	-1.078
F7	0.797	-1.630	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5237	2.4107	1.3164	1.3257	1.3257	2.3239
C2	1.5237		1.1720	2.3351	2.3302	2.3302	1.3213
O3	2.4107	1.1720		2.6927	3.2755	3.2755	2.2058
F4	1.3164	2.3351	2.6927		2.1549	2.1549	3.4655
F5	1.3257	2.3302	3.2755	2.1549		2.1555	2.7056
F6	1.3257	2.3302	3.2755	2.1549	2.1555		2.7056
F7	2.3239	1.3213	2.2058	3.4655	2.7056	2.7056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.344	C1	C2	F7	109.335
C2	C1	F4	110.399	C2	C1	F5	109.534
C2	C1	F6	109.534	O3	C2	F7	124.322
F4	C1	F5	109.288	F4	C1	F6	109.288
F5	C1	F6	108.772

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

using model chemistry: CID/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: CID/6-31G*

States and conformations

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