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	hartrees
Energy at 0K	-526.099436
Energy at 298.15K	-526.102738
HF Energy	-524.578638
Nuclear repulsion energy	337.435903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3765	3575	108.58
2	A'	1854	1760	228.00
3	A'	1455	1382	50.35
4	A'	1292	1227	143.40
5	A'	1237	1175	209.15
6	A'	1153	1095	303.29
7	A'	810	770	2.01
8	A'	672	638	68.85
9	A'	599	568	9.30
10	A'	431	409	0.07
11	A'	396	376	2.33
12	A'	241	229	1.12
13	A"	1223	1161	287.68
14	A"	797	757	32.30
15	A"	611	580	97.37
16	A"	515	489	1.97
17	A"	249	236	0.09
18	A"	35	33	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.091	0.593	0.000
C2	-0.296	-0.902	0.000
O3	0.812	-1.644	0.000
O4	-1.428	-1.294	0.000
F5	-1.000	1.339	0.000
F6	0.812	0.882	1.083
F7	0.812	0.882	-1.083
H8	0.536	-2.571	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5437	2.3505	2.4224	1.3217	1.3331	1.3331	3.1945
C2	1.5437		1.3336	1.1989	2.3493	2.3630	2.3630	1.8644
O3	2.3505	1.3336		2.2679	3.4909	2.7490	2.7490	0.9668
O4	2.4224	1.1989	2.2679		2.6681	3.3063	3.3063	2.3425
F5	1.3217	2.3493	3.4909	2.6681		2.1600	2.1600	4.2007
F6	1.3331	2.3630	2.7490	3.3063	2.1600		2.1653	3.6294
F7	1.3331	2.3630	2.7490	3.3063	2.1600	2.1653		3.6294
H8	3.1945	1.8644	0.9668	2.3425	4.2007	3.6294	3.6294

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.338	C1	C2	O4	123.589
C2	C1	F5	109.906	C2	C1	F6	110.240
C2	C1	F7	110.240	C2	O3	H8	107.205
O3	C2	O4	127.072	F5	C1	F6	108.905
F5	C1	F7	108.905	F6	C1	F7	108.609

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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ

States and conformations

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