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	hartrees
Energy at 0K	-524.963151
Energy at 298.15K	-524.966228
HF Energy	-524.147147
Nuclear repulsion energy	327.077923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3609	3429	88.17
2	A'	1702	1617	147.19
3	A'	1425	1354	32.49
4	A'	1239	1178	54.16
5	A'	1192	1133	244.16
6	A'	1082	1028	324.47
7	A'	748	710	7.27
8	A'	630	599	65.38
9	A'	558	530	14.97
10	A'	405	385	0.80
11	A'	387	368	2.73
12	A'	241	229	0.98
13	A"	1173	1114	256.44
14	A"	739	702	29.99
15	A"	598	569	183.11
16	A"	466	443	0.04
17	A"	241	229	0.09
18	A"	41	39	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.086	0.580	0.000
C2	-0.302	-0.902	0.000
O3	0.843	-1.668	0.000
O4	-1.469	-1.328	0.000
F5	-1.054	1.377	0.000
F6	0.843	0.897	1.133
F7	0.843	0.897	-1.133
H8	0.631	-2.630	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5319	2.3716	2.4612	1.3907	1.3985	1.3985	3.2556
C2	1.5319		1.3767	1.2429	2.3998	2.4142	2.4142	1.9632
O3	2.3716	1.3767		2.3369	3.5868	2.8035	2.8035	0.9849
O4	2.4612	1.2429	2.3369		2.7360	3.4023	3.4023	2.4714
F5	1.3907	2.3998	3.5868	2.7360		2.2605	2.2605	4.3463
F6	1.3985	2.4142	2.8035	3.4023	2.2605		2.2653	3.7099
F7	1.3985	2.4142	2.8035	3.4023	2.2605	2.2653		3.7099
H8	3.2556	1.9632	0.9849	2.4714	4.3463	3.7099	3.7099

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.136	C1	C2	O4	124.665
C2	C1	F5	110.303	C2	C1	F6	110.859
C2	C1	F7	110.859	C2	O3	H8	111.386
O3	C2	O4	126.199	F5	C1	F6	108.279
F5	C1	F7	108.279	F6	C1	F7	108.169

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G

States and conformations

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