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	hartrees
Energy at 0K	-525.597852
Energy at 298.15K	-525.601131
HF Energy	-524.404618
Nuclear repulsion energy	336.182123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3767	3581	101.33
2	A'	1875	1782	216.23
3	A'	1473	1400	52.25
4	A'	1304	1240	144.60
5	A'	1248	1186	226.98
6	A'	1166	1108	323.44
7	A'	805	765	3.69
8	A'	673	639	72.35
9	A'	598	568	9.35
10	A'	430	408	0.17
11	A'	398	378	2.06
12	A'	239	227	1.12
13	A"	1238	1176	313.11
14	A"	797	758	34.36
15	A"	617	586	102.12
16	A"	513	487	1.31
17	A"	245	233	0.08
18	A"	29	28	1.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.089	0.590	0.000
C2	-0.296	-0.899	0.000
O3	0.818	-1.649	0.000
O4	-1.435	-1.302	0.000
F5	-1.005	1.349	0.000
F6	0.818	0.883	1.088
F7	0.818	0.883	-1.088
H8	0.512	-2.574	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5378	2.3547	2.4289	1.3315	1.3417	1.3417	3.1923
C2	1.5378		1.3426	1.2079	2.3576	2.3662	2.3662	1.8597
O3	2.3547	1.3426		2.2789	3.5089	2.7558	2.7558	0.9744
O4	2.4289	1.2079	2.2789		2.6858	3.3212	3.3212	2.3253
F5	1.3315	2.3576	3.5089	2.6858		2.1733	2.1733	4.2065
F6	1.3417	2.3662	2.7558	3.3212	2.1733		2.1750	3.6372
F7	1.3417	2.3662	2.7558	3.3212	2.1733	2.1750		3.6372
H8	3.1923	1.8597	0.9744	2.3253	4.2065	3.6372	3.6372

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.484	C1	C2	O4	123.965
C2	C1	F5	110.290	C2	C1	F6	110.328
C2	C1	F7	110.328	C2	O3	H8	105.665
O3	C2	O4	126.551	F5	C1	F6	108.773
F5	C1	F7	108.773	F6	C1	F7	108.296

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

using model chemistry: MP2=FULL/cc-pVDZ

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/cc-pVDZ

States and conformations

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