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	hartrees
Energy at 0K	-525.792297
Energy at 298.15K	-525.795609
HF Energy	-524.516114
Nuclear repulsion energy	337.425413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3848	3671	87.07
2	A'	1906	1819	249.15
3	A'	1473	1405	53.95
4	A'	1323	1263	121.41
5	A'	1269	1211	241.24
6	A'	1176	1122	336.86
7	A'	817	779	3.50
8	A'	682	651	79.30
9	A'	603	575	9.70
10	A'	436	416	0.16
11	A'	400	382	2.19
12	A'	244	233	1.08
13	A"	1257	1200	303.60
14	A"	803	766	35.28
15	A"	588	561	107.62
16	A"	513	490	7.92
17	A"	251	239	0.09
18	A"	33	31	1.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.088	0.593	0.000
C2	-0.295	-0.900	0.000
O3	0.812	-1.651	0.000
O4	-1.424	-1.298	0.000
F5	-1.001	1.348	0.000
F6	0.812	0.882	1.083
F7	0.812	0.882	-1.083
H8	0.522	-2.571	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5413	2.3575	2.4206	1.3249	1.3348	1.3348	3.1932
C2	1.5413		1.3378	1.1963	2.3562	2.3617	2.3617	1.8597
O3	2.3575	1.3378		2.2633	3.5041	2.7551	2.7551	0.9649
O4	2.4206	1.1963	2.2633		2.6796	3.3055	3.3055	2.3246
F5	1.3249	2.3562	3.5041	2.6796		2.1624	2.1624	4.2042
F6	1.3348	2.3617	2.7551	3.3055	2.1624		2.1661	3.6309
F7	1.3348	2.3617	2.7551	3.3055	2.1624	2.1661		3.6309
H8	3.1932	1.8597	0.9649	2.3246	4.2042	3.6309	3.6309

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.731	C1	C2	O4	123.821
C2	C1	F5	110.362	C2	C1	F6	110.196
C2	C1	F7	110.196	C2	O3	H8	106.601
O3	C2	O4	126.448	F5	C1	F6	108.786
F5	C1	F7	108.786	F6	C1	F7	108.468

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

using model chemistry: QCISD/6-311G**

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: QCISD/6-311G**

States and conformations

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