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	hartrees
Energy at 0K	-525.476709
Energy at 298.15K	-525.480007
HF Energy	-524.370375
Nuclear repulsion energy	337.022818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3767	3536	98.51
2	A'	1967	1846	252.37
3	A'	1511	1418	49.96
4	A'	1356	1273	143.28
5	A'	1292	1212	208.46
6	A'	1206	1132	334.03
7	A'	825	775	4.85
8	A'	681	639	82.85
9	A'	603	566	10.55
10	A'	435	408	0.13
11	A'	403	378	2.48
12	A'	244	229	1.14
13	A"	1297	1217	279.24
14	A"	803	754	39.01
15	A"	614	576	128.42
16	A"	512	480	1.37
17	A"	246	231	0.11
18	A"	35	33	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.086	0.590	0.000
C2	-0.293	-0.896	0.000
O3	0.814	-1.648	0.000
O4	-1.424	-1.294	0.000
F5	-1.007	1.347	0.000
F6	0.814	0.880	1.087
F7	0.814	0.880	-1.087
H8	0.531	-2.581	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5338	2.3537	2.4151	1.3301	1.3394	1.3394	3.2023
C2	1.5338		1.3381	1.1994	2.3546	2.3577	2.3577	1.8756
O3	2.3537	1.3381		2.2657	3.5058	2.7517	2.7517	0.9748
O4	2.4151	1.1994	2.2657		2.6746	3.3038	3.3038	2.3404
F5	1.3301	2.3546	3.5058	2.6746		2.1714	2.1714	4.2190
F6	1.3394	2.3577	2.7517	3.3038	2.1714		2.1734	3.6385
F7	1.3394	2.3577	2.7517	3.3038	2.1714	2.1734		3.6385
H8	3.2023	1.8756	0.9748	2.3404	4.2190	3.6385	3.6385

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.896	C1	C2	O4	123.704
C2	C1	F5	110.401	C2	C1	F6	110.106
C2	C1	F7	110.106	C2	O3	H8	107.330
O3	C2	O4	126.400	F5	C1	F6	108.863
F5	C1	F7	108.863	F6	C1	F7	108.457

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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