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	hartrees
Energy at 0K	-525.596675
Energy at 298.15K	-525.599987
HF Energy	-524.406114
Nuclear repulsion energy	336.636163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3798	3598	89.48
2	A'	1925	1824	246.00
3	A'	1487	1409	53.85
4	A'	1332	1262	145.62
5	A'	1272	1205	225.71
6	A'	1184	1122	330.36
7	A'	815	772	3.71
8	A'	680	644	77.83
9	A'	602	570	9.82
10	A'	434	411	0.19
11	A'	400	379	2.09
12	A'	240	227	1.14
13	A"	1268	1202	307.77
14	A"	804	762	34.43
15	A"	604	573	106.11
16	A"	516	488	2.40
17	A"	247	234	0.14
18	A"	33	32	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.088	0.592	0.000
C2	-0.295	-0.901	0.000
O3	0.815	-1.654	0.000
O4	-1.428	-1.299	0.000
F5	-1.004	1.349	0.000
F6	0.815	0.884	1.085
F7	0.815	0.884	-1.085
H8	0.515	-2.578	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5412	2.3609	2.4239	1.3288	1.3386	1.3386	3.1994
C2	1.5412		1.3410	1.2011	2.3591	2.3653	2.3653	1.8627
O3	2.3609	1.3410		2.2705	3.5110	2.7602	2.7602	0.9722
O4	2.4239	1.2011	2.2705		2.6820	3.3128	3.3128	2.3256
F5	1.3288	2.3591	3.5110	2.6820		2.1689	2.1689	4.2110
F6	1.3386	2.3653	2.7602	3.3128	2.1689		2.1707	3.6411
F7	1.3386	2.3653	2.7602	3.3128	2.1689	2.1707		3.6411
H8	3.1994	1.8627	0.9722	2.3256	4.2110	3.6411	3.6411

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.798	C1	C2	O4	123.752
C2	C1	F5	110.347	C2	C1	F6	110.239
C2	C1	F7	110.239	C2	O3	H8	106.168
O3	C2	O4	126.450	F5	C1	F6	108.808
F5	C1	F7	108.808	F6	C1	F7	108.351

All results from a given calculation for CF₃COOH (trifluoroacetic acid)

using model chemistry: CCSD/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 CF3COOH (trifluoroacetic acid)

using model chemistry: CCSD/cc-pVDZ

States and conformations

All results from a given calculation for CF₃COOH (trifluoroacetic acid)