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	hartrees
Energy at 0K	-522.261577
Energy at 298.15K	-522.264731
HF Energy	-521.490258
Nuclear repulsion energy	331.824344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3568	3469	41.96
2	A'	1836	1785	138.96
3	A'	1445	1405	22.51
4	A'	1338	1301	131.44
5	A'	1253	1219	169.17
6	A'	1115	1085	309.83
7	A'	773	752	2.01
8	A'	651	633	73.38
9	A'	580	564	20.58
10	A'	424	412	0.36
11	A'	384	373	2.54
12	A'	225	219	0.98
13	A"	1304	1268	226.75
14	A"	763	741	16.97
15	A"	582	566	180.86
16	A"	491	477	1.55
17	A"	234	228	0.10
18	A"	40	39	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.089	0.586	0.000
C2	-0.310	-0.891	0.000
O3	0.834	-1.645	0.000
O4	-1.453	-1.315	0.000
F5	-1.037	1.356	0.000
F6	0.834	0.885	1.108
F7	0.834	0.885	-1.108
H8	0.605	-2.610	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5294	2.3518	2.4474	1.3637	1.3680	1.3680	3.2372
C2	1.5294		1.3702	1.2188	2.3611	2.3848	2.3848	1.9478
O3	2.3518	1.3702		2.3101	3.5360	2.7614	2.7614	0.9917
O4	2.4474	1.2188	2.3101		2.7033	3.3607	3.3607	2.4314
F5	1.3637	2.3611	3.5360	2.7033		2.2244	2.2244	4.2924
F6	1.3680	2.3848	2.7614	3.3607	2.2244		2.2154	3.6730
F7	1.3680	2.3848	2.7614	3.3607	2.2244	2.2154		3.6730
H8	3.2372	1.9478	0.9917	2.4314	4.2924	3.6730	3.6730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.284	C1	C2	O4	125.501
C2	C1	F5	109.267	C2	C1	F6	110.666
C2	C1	F7	110.666	C2	O3	H8	110.085
O3	C2	O4	126.215	F5	C1	F6	109.034
F5	C1	F7	109.034	F6	C1	F7	108.136

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

using model chemistry: CCD/3-21G

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: CCD/3-21G

States and conformations

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