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	hartrees
Energy at 0K	-525.287285
Energy at 298.15K	-525.290725
HF Energy	-524.373259
Nuclear repulsion energy	339.607976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3907	3609	129.69
2	A'	2031	1876	303.04
3	A'	1563	1444	64.90
4	A'	1402	1295	186.54
5	A'	1329	1228	200.35
6	A'	1249	1154	349.66
7	A'	857	791	5.18
8	A'	705	652	90.58
9	A'	624	576	11.21
10	A'	450	416	0.18
11	A'	416	384	2.63
12	A'	253	234	1.33
13	A"	1343	1241	300.19
14	A"	844	780	48.12
15	A"	631	582	135.27
16	A"	531	490	1.64
17	A"	257	237	0.18
18	A"	40	37	1.53

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	-1.411	-1.288	0.000
F5	-0.999	1.338	0.000
F6	0.806	0.875	1.077
F7	0.806	0.875	-1.077
H8	0.540	-2.565	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5276	2.3401	2.4002	1.3183	1.3277	1.3277	3.1864
C2	1.5276		1.3253	1.1892	2.3410	2.3424	2.3424	1.8674
O3	2.3401	1.3253		2.2447	3.4809	2.7344	2.7344	0.9648
O4	2.4002	1.1892	2.2447		2.6589	3.2799	3.2799	2.3322
F5	1.3183	2.3410	3.4809	2.6589		2.1525	2.1525	4.1963
F6	1.3277	2.3424	2.7344	3.2799	2.1525		2.1550	3.6152
F7	1.3277	2.3424	2.7344	3.2799	2.1525	2.1550		3.6152
H8	3.1864	1.8674	0.9648	2.3322	4.1963	3.6152	3.6152

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.016	C1	C2	O4	123.643
C2	C1	F5	110.472	C2	C1	F6	110.044
C2	C1	F7	110.044	C2	O3	H8	108.228
O3	C2	O4	126.342	F5	C1	F6	108.872
F5	C1	F7	108.872	F6	C1	F7	108.494

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

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 CF3COOH (trifluoroacetic acid)

using model chemistry: CID/6-31G*

States and conformations

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