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	hartrees
Energy at 0K	-526.011173
Energy at 298.15K	-526.014418
HF Energy	-524.571624
Nuclear repulsion energy	336.488809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3778	3612
2	A'	1861	1779
3	A'	1437	1374
4	A'	1294	1237
5	A'	1240	1186
6	A'	1153	1102
7	A'	805	770
8	A'	677	648
9	A'	598	571
10	A'	431	412
11	A'	393	376
12	A'	240	230
13	A"	1222	1168
14	A"	777	743
15	A"	581	555
16	A"	510	487
17	A"	246	236
18	A"	27	26

Atom	x (Å)	y (Å)	z (Å)
C1	0.089	0.593	0.000
C2	-0.296	-0.906	0.000
O3	0.814	-1.658	0.000
O4	-1.429	-1.300	0.000
F5	-1.001	1.350	0.000
F6	0.814	0.888	1.085
F7	0.814	0.888	-1.085
H8	0.527	-2.585	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5470	2.3648	2.4263	1.3273	1.3380	1.3380	3.2080
C2	1.5470		1.3409	1.1996	2.3633	2.3718	2.3718	1.8703
O3	2.3648	1.3409		2.2710	3.5133	2.7676	2.7676	0.9703
O4	2.4263	1.1996	2.2710		2.6845	3.3157	3.3157	2.3401
F5	1.3273	2.3633	3.5133	2.6845		2.1645	2.1645	4.2214
F6	1.3380	2.3718	2.7676	3.3157	2.1645		2.1706	3.6498
F7	1.3380	2.3718	2.7676	3.3157	2.1645	2.1706		3.6498
H8	3.2080	1.8703	0.9703	2.3401	4.2214	3.6498	3.6498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.737	C1	C2	O4	123.612
C2	C1	F5	110.379	C2	C1	F6	110.382
C2	C1	F7	110.382	C2	O3	H8	106.952
O3	C2	O4	126.651	F5	C1	F6	108.610
F5	C1	F7	108.610	F6	C1	F7	108.418

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

using model chemistry: CCSD(T)=FULL/TZVP

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(T)=FULL/TZVP

States and conformations

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