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	hartrees
Energy at 0K	-525.030250
Energy at 298.15K	-525.033099
HF Energy	-524.261795
Nuclear repulsion energy	323.561041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3624	3491	100.65
2	A'	1652	1591	194.31
3	A'	1368	1318	28.80
4	A'	1181	1138	73.50
5	A'	1086	1046	238.05
6	A'	1031	993	334.12
7	A'	709	683	11.84
8	A'	599	577	64.93
9	A'	532	512	13.87
10	A'	383	369	1.05
11	A'	366	352	3.26
12	A'	227	219	1.14
13	A"	1057	1018	284.27
14	A"	719	692	45.05
15	A"	578	556	176.60
16	A"	445	429	0.01
17	A"	234	226	0.11
18	A"	38	36	1.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.085	0.580	0.000
C2	-0.313	-0.927	0.000
O3	0.849	-1.683	0.000
O4	-1.486	-1.353	0.000
F5	-1.056	1.402	0.000
F6	0.849	0.912	1.142
F7	0.849	0.912	-1.142
H8	0.674	-2.656	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5591	2.3889	2.4911	1.4060	1.4133	1.4133	3.2899
C2	1.5591		1.3866	1.2476	2.4444	2.4567	2.4567	1.9911
O3	2.3889	1.3866		2.3582	3.6257	2.8345	2.8345	0.9891
O4	2.4911	1.2476	2.3582		2.7881	3.4475	3.4475	2.5222
F5	1.4060	2.4444	3.6257	2.7881		2.2749	2.2749	4.4114
F6	1.4133	2.4567	2.8345	3.4475	2.2749		2.2831	3.7502
F7	1.4133	2.4567	2.8345	3.4475	2.2749	2.2831		3.7502
H8	3.2899	1.9911	0.9891	2.5222	4.4114	3.7502	3.7502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.243	C1	C2	O4	124.763
C2	C1	F5	110.948	C2	C1	F6	111.385
C2	C1	F7	111.385	C2	O3	H8	112.812
O3	C2	O4	126.994	F5	C1	F6	107.596
F5	C1	F7	107.596	F6	C1	F7	107.747

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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