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	hartrees
Energy at 0K	-525.508032
Energy at 298.15K	-525.511276
HF Energy	-524.367610
Nuclear repulsion energy	336.016796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3689	3475	102.99
2	A'	1877	1768	206.36
3	A'	1483	1397	46.02
4	A'	1317	1241	137.18
5	A'	1259	1187	207.91
6	A'	1170	1103	316.29
7	A'	809	762	4.07
8	A'	666	628	74.00
9	A'	593	559	10.07
10	A'	427	402	0.09
11	A'	397	374	2.42
12	A'	242	228	1.12
13	A"	1254	1182	283.24
14	A"	792	746	40.26
15	A"	628	592	118.37
16	A"	506	476	0.57
17	A"	244	230	0.06
18	A"	33	32	1.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.091	0.592	0.000
C2	-0.296	-0.897	0.000
O3	0.819	-1.640	0.000
O4	-1.438	-1.291	0.000
F5	-1.010	1.342	0.000
F6	0.819	0.877	1.092
F7	0.819	0.877	-1.092
H8	0.548	-2.579	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5385	2.3480	2.4259	1.3320	1.3424	1.3424	3.2036
C2	1.5385		1.3398	1.2080	2.3498	2.3620	2.3620	1.8818
O3	2.3480	1.3398		2.2832	3.4981	2.7432	2.7432	0.9766
O4	2.4259	1.2080	2.2832		2.6678	3.3141	3.3141	2.3667
F5	1.3320	2.3498	3.4981	2.6678		2.1801	2.1801	4.2189
F6	1.3424	2.3620	2.7432	3.3141	2.1801		2.1831	3.6335
F7	1.3424	2.3620	2.7432	3.3141	2.1801	2.1831		3.6335
H8	3.2036	1.8818	0.9766	2.3667	4.2189	3.6335	3.6335

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.129	C1	C2	O4	123.632
C2	C1	F5	109.681	C2	C1	F6	109.960
C2	C1	F7	109.960	C2	O3	H8	107.628
O3	C2	O4	127.240	F5	C1	F6	109.206
F5	C1	F7	109.206	F6	C1	F7	108.808

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)