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	hartrees
Energy at 0K	-525.832595
Energy at 298.15K	-525.835926
HF Energy	-524.412540
Nuclear repulsion energy	338.840132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3831	3629	92.46
2	A'	1918	1817	235.61
3	A'	1483	1405	42.12
4	A'	1344	1273	146.02
5	A'	1274	1207	177.07
6	A'	1181	1119	294.15
7	A'	825	782	1.99
8	A'	679	643	73.79
9	A'	605	573	10.64
10	A'	436	413	0.05
11	A'	398	377	2.48
12	A'	239	226	1.19
13	A"	1282	1214	249.71
14	A"	812	769	34.29
15	A"	613	581	100.88
16	A"	519	492	2.04
17	A"	247	234	0.10
18	A"	41	39	1.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.088	0.593	0.000
C2	-0.298	-0.896	0.000
O3	0.811	-1.639	0.000
O4	-1.424	-1.294	0.000
F5	-0.994	1.343	0.000
F6	0.811	0.875	1.077
F7	0.811	0.875	-1.077
H8	0.527	-2.562	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5374	2.3460	2.4176	1.3169	1.3271	1.3271	3.1854
C2	1.5374		1.3347	1.1949	2.3444	2.3502	2.3502	1.8598
O3	2.3460	1.3347		2.2615	3.4859	2.7354	2.7354	0.9654
O4	2.4176	1.1949	2.2615		2.6714	3.2951	3.2951	2.3280
F5	1.3169	2.3444	3.4859	2.6714		2.1529	2.1529	4.1913
F6	1.3271	2.3502	2.7354	3.2951	2.1529		2.1533	3.6134
F7	1.3271	2.3502	2.7354	3.2951	2.1529	2.1533		3.6134
H8	3.1854	1.8598	0.9654	2.3280	4.1913	3.6134	3.6134

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.334	C1	C2	O4	123.986
C2	C1	F5	110.204	C2	C1	F6	110.044
C2	C1	F7	110.044	C2	O3	H8	106.814
O3	C2	O4	126.680	F5	C1	F6	109.032
F5	C1	F7	109.032	F6	C1	F7	108.449

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

using model chemistry: QCISD/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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