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	hartrees
Energy at 0K	-522.270488
Energy at 298.15K	-522.273609
HF Energy	-521.487196
Nuclear repulsion energy	330.702784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3521	3349	54.56
2	A'	1737	1653	128.64
3	A'	1426	1356	24.80
4	A'	1307	1244	135.67
5	A'	1236	1176	169.07
6	A'	1092	1039	297.51
7	A'	763	726	1.44
8	A'	643	611	65.46
9	A'	576	548	20.56
10	A'	419	399	0.35
11	A'	382	363	2.44
12	A'	226	215	1.05
13	A"	1274	1212	240.29
14	A"	762	725	20.75
15	A"	612	582	168.17
16	A"	489	465	0.16
17	A"	233	222	0.07
18	A"	36	34	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.091	0.584	0.000
C2	-0.313	-0.890	0.000
O3	0.839	-1.642	0.000
O4	-1.466	-1.323	0.000
F5	-1.039	1.357	0.000
F6	0.839	0.886	1.111
F7	0.839	0.886	-1.111
H8	0.601	-2.609	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5282	2.3481	2.4617	1.3688	1.3731	1.3731	3.2333
C2	1.5282		1.3750	1.2319	2.3614	2.3905	2.3905	1.9466
O3	2.3481	1.3750		2.3264	3.5381	2.7613	2.7613	0.9956
O4	2.4617	1.2319	2.3264		2.7138	3.3802	3.3802	2.4342
F5	1.3688	2.3614	3.5381	2.7138		2.2321	2.2321	4.2914
F6	1.3731	2.3905	2.7613	3.3802	2.2321		2.2225	3.6748
F7	1.3731	2.3905	2.7613	3.3802	2.2321	2.2225		3.6748
H8	3.2333	1.9466	0.9956	2.4342	4.2914	3.6748	3.6748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.845	C1	C2	O4	125.890
C2	C1	F5	109.073	C2	C1	F6	110.847
C2	C1	F7	110.847	C2	O3	H8	109.351
O3	C2	O4	126.265	F5	C1	F6	108.989
F5	C1	F7	108.989	F6	C1	F7	108.053

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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