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	hartrees
Energy at 0K	-525.291803
Energy at 298.15K	-525.295239
HF Energy	-524.373187
Nuclear repulsion energy	339.522736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3903	3613	128.31
2	A'	2026	1876	301.61
3	A'	1561	1445	64.51
4	A'	1400	1296	184.29
5	A'	1328	1229	201.95
6	A'	1247	1155	348.70
7	A'	856	792	5.19
8	A'	704	652	90.25
9	A'	623	577	11.17
10	A'	450	416	0.17
11	A'	416	385	2.63
12	A'	253	234	1.34
13	A"	1341	1241	300.27
14	A"	843	781	48.21
15	A"	631	584	134.66
16	A"	530	491	1.55
17	A"	256	237	0.18
18	A"	40	37	1.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.085	0.588	0.000
C2	-0.290	-0.893	0.000
O3	0.806	-1.638	0.000
O4	-1.412	-1.289	0.000
F5	-0.999	1.339	0.000
F6	0.806	0.875	1.078
F7	0.806	0.875	-1.078
H8	0.540	-2.566	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5277	2.3402	2.4009	1.3187	1.3281	1.3281	3.1865
C2	1.5277		1.3257	1.1898	2.3414	2.3428	2.3428	1.8675
O3	2.3402	1.3257		2.2455	3.4816	2.7347	2.7347	0.9650
O4	2.4009	1.1898	2.2455		2.6597	3.2808	3.2808	2.3324
F5	1.3187	2.3414	3.4816	2.6597		2.1531	2.1531	4.1968
F6	1.3281	2.3428	2.7347	3.2808	2.1531		2.1557	3.6155
F7	1.3281	2.3428	2.7347	3.2808	2.1531	2.1557		3.6155
H8	3.1865	1.8675	0.9650	2.3324	4.1968	3.6155	3.6155

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.000	C1	C2	O4	123.659
C2	C1	F5	110.472	C2	C1	F6	110.045
C2	C1	F7	110.045	C2	O3	H8	108.194
O3	C2	O4	126.341	F5	C1	F6	108.870
F5	C1	F7	108.870	F6	C1	F7	108.495

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

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 CF3COOH (trifluoroacetic acid)

using model chemistry: CISD/6-31G*

States and conformations

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