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	hartrees
Energy at 0K	-526.429379
Energy at 298.15K	-526.432424
HF Energy	-526.429379
Nuclear repulsion energy	333.820488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3594	3557	37.87
2	A'	1814	1795	256.77
3	A'	1369	1354	19.60
4	A'	1218	1205	33.24
5	A'	1160	1148	334.05
6	A'	1104	1092	297.31
7	A'	765	757	5.77
8	A'	645	638	71.41
9	A'	562	556	7.25
10	A'	407	403	0.12
11	A'	376	372	1.69
12	A'	229	226	1.17
13	A"	1125	1113	298.43
14	A"	766	758	56.61
15	A"	616	609	89.98
16	A"	487	482	1.06
17	A"	229	227	0.00
18	A"	20	19	1.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.088	0.594	0.000
C2	-0.297	-0.910	0.000
O3	0.821	-1.662	0.000
O4	-1.432	-1.316	0.000
F5	-1.019	1.353	0.000
F6	0.821	0.897	1.097
F7	0.821	0.897	-1.097
H8	0.534	-2.599	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5517	2.3723	2.4407	1.3420	1.3541	1.3541	3.2242
C2	1.5517		1.3475	1.2061	2.3749	2.3910	2.3910	1.8828
O3	2.3723	1.3475		2.2797	3.5323	2.7846	2.7846	0.9801
O4	2.4407	1.2061	2.2797		2.7004	3.3434	3.3434	2.3478
F5	1.3420	2.3749	3.5323	2.7004		2.1904	2.1904	4.2463
F6	1.3541	2.3910	2.7846	3.3434	2.1904		2.1943	3.6758
F7	1.3541	2.3910	2.7846	3.3434	2.1904	2.1943		3.6758
H8	3.2242	1.8828	0.9801	2.3478	4.2463	3.6758	3.6758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.621	C1	C2	O4	124.026
C2	C1	F5	110.101	C2	C1	F6	110.556
C2	C1	F7	110.556	C2	O3	H8	106.912
O3	C2	O4	126.352	F5	C1	F6	108.665
F5	C1	F7	108.665	F6	C1	F7	108.237

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	0.560
2	C	0.227
3	O	-0.444
4	O	-0.259
5	F	-0.153
6	F	-0.167
7	F	-0.167
8	H	0.404

	x	y	z	Total
	0.929	-1.971	0.000	2.178
CHELPG
AIM
ESP

	x	y	z
x	4.858	-0.054	0.000
y	-0.054	4.775	0.000
z	0.000	0.000	3.171

<r²>	169.213
(<r²>)^1/2	13.008

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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