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	hartrees
Energy at 0K	-525.846732
Energy at 298.15K	-525.850040
HF Energy	-524.573346
Nuclear repulsion energy	337.441158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3821	3647	93.02
2	A'	1909	1822	269.42
3	A'	1462	1395	52.25
4	A'	1319	1259	122.21
5	A'	1263	1206	240.57
6	A'	1176	1122	336.43
7	A'	820	783	2.48
8	A'	689	658	76.37
9	A'	607	579	9.77
10	A'	439	419	0.15
11	A'	399	381	2.19
12	A'	244	233	0.98
13	A"	1251	1194	309.11
14	A"	794	758	31.68
15	A"	583	557	108.23
16	A"	516	492	13.67
17	A"	251	240	0.19
18	A"	29	27	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.088	0.593	0.000
C2	-0.295	-0.905	0.000
O3	0.811	-1.655	0.000
O4	-1.422	-1.298	0.000
F5	-0.999	1.347	0.000
F6	0.811	0.886	1.082
F7	0.811	0.886	-1.082
H8	0.532	-2.581	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5455	2.3606	2.4201	1.3233	1.3337	1.3337	3.2045
C2	1.5455		1.3360	1.1939	2.3595	2.3663	2.3663	1.8690
O3	2.3606	1.3360		2.2610	3.5053	2.7614	2.7614	0.9674
O4	2.4201	1.1939	2.2610		2.6795	3.3057	3.3057	2.3371
F5	1.3233	2.3595	3.5053	2.6795		2.1583	2.1583	4.2160
F6	1.3337	2.3663	2.7614	3.3057	2.1583		2.1638	3.6425
F7	1.3337	2.3663	2.7614	3.3057	2.1583	2.1638		3.6425
H8	3.2045	1.8690	0.9674	2.3371	4.2160	3.6425	3.6425

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.801	C1	C2	O4	123.608
C2	C1	F5	110.427	C2	C1	F6	110.325
C2	C1	F7	110.325	C2	O3	H8	107.386
O3	C2	O4	126.591	F5	C1	F6	108.640
F5	C1	F7	108.640	F6	C1	F7	108.425

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

using model chemistry: CCSD/TZVP

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: CCSD/TZVP

States and conformations

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