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	hartrees
Energy at 0K	-526.141507
Energy at 298.15K	-526.144776
HF Energy	-524.585574
Nuclear repulsion energy	337.085017

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3744	3568	113.26
2	A'	1838	1752	247.62
3	A'	1442	1374	54.33
4	A'	1277	1216	119.35
5	A'	1224	1167	231.18
6	A'	1147	1093	301.11
7	A'	804	767	2.42
8	A'	668	637	67.31
9	A'	593	565	8.59
10	A'	427	407	0.07
11	A'	393	374	2.14
12	A'	239	228	1.16
13	A"	1202	1146	288.21
14	A"	791	754	32.03
15	A"	603	575	95.27
16	A"	510	486	1.82
17	A"	246	235	0.11
18	A"	36	34	1.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.090	0.593	0.000
C2	-0.296	-0.904	0.000
O3	0.813	-1.646	0.000
O4	-1.430	-1.295	0.000
F5	-1.000	1.341	0.000
F6	0.813	0.884	1.084
F7	0.813	0.884	-1.084
H8	0.544	-2.576	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5459	2.3524	2.4239	1.3228	1.3346	1.3346	3.2008
C2	1.5459		1.3342	1.1995	2.3532	2.3668	2.3668	1.8708
O3	2.3524	1.3342		2.2701	3.4944	2.7524	2.7524	0.9680
O4	2.4239	1.1995	2.2701		2.6711	3.3096	3.3096	2.3528
F5	1.3228	2.3532	3.4944	2.6711		2.1612	2.1612	4.2104
F6	1.3346	2.3668	2.7524	3.3096	2.1612		2.1671	3.6356
F7	1.3346	2.3668	2.7524	3.3096	2.1612	2.1671		3.6356
H8	3.2008	1.8708	0.9680	2.3528	4.2104	3.6356	3.6356

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.307	C1	C2	O4	123.498
C2	C1	F5	109.986	C2	C1	F6	110.288
C2	C1	F7	110.288	C2	O3	H8	107.634
O3	C2	O4	127.194	F5	C1	F6	108.836
F5	C1	F7	108.836	F6	C1	F7	108.564

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

using model chemistry: MP2/aug-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/aug-cc-pVTZ

States and conformations

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