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	hartrees
Energy at 0K	-114.578821
Energy at 298.15K	-114.582364
HF Energy	-114.578821
Nuclear repulsion energy	187.542444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4074	3680	133.03
2	A'	2046	1848	409.21
3	A'	1579	1427	91.14
4	A'	1426	1288	188.80
5	A'	1360	1229	261.66
6	A'	1266	1144	395.10
7	A'	876	791	3.67
8	A'	725	655	101.75
9	A'	640	578	11.93
10	A'	462	417	0.14
11	A'	419	379	2.87
12	A'	257	232	1.38
13	A"	1362	1231	352.08
14	A"	868	784	53.06
15	A"	623	563	141.01
16	A"	548	495	7.12
17	A"	268	242	0.35
18	A"	43	38	1.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.086	0.597	0.000
C2	-0.289	-0.908	0.000
O3	0.802	-1.657	0.000
O4	-1.405	-1.298	0.000
F5	-0.993	1.343	0.000
F6	0.802	0.889	1.072
F7	0.802	0.889	-1.072
H8	0.545	-2.575	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5514	2.3650	2.4123	1.3116	1.3215	1.3215	3.2050
C2	1.5514		1.3234	1.1824	2.3579	2.3597	2.3597	1.8639
O3	2.3650	1.3234		2.2360	3.4953	2.7622	2.7622	0.9530
O4	2.4123	1.1824	2.2360		2.6730	3.2871	3.2871	2.3308
F5	1.3116	2.3579	3.4953	2.6730		2.1394	2.1394	4.2083
F6	1.3215	2.3597	2.7622	3.2871	2.1394		2.1445	3.6346
F7	1.3215	2.3597	2.7622	3.2871	2.1394	2.1445		3.6346
H8	3.2050	1.8639	0.9530	2.3308	4.2083	3.6346	3.6346

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.454	C1	C2	O4	123.301
C2	C1	F5	110.609	C2	C1	F6	110.181
C2	C1	F7	110.181	C2	O3	H8	108.841
O3	C2	O4	126.246	F5	C1	F6	108.678
F5	C1	F7	108.678	F6	C1	F7	108.459

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

using model chemistry: HF/CEP-121G*

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	0.853
2	C	0.309
3	O	-0.533
4	O	-0.353
5	F	-0.240
6	F	-0.262
7	F	-0.262
8	H	0.489

	x	y	z	Total
	1.135	-2.016	0.000	2.313
CHELPG
AIM
ESP

	x	y	z
x	4.477	0.085	0.000
y	0.085	4.181	0.000
z	0.000	0.000	3.131

<r²>	133.035
(<r²>)^1/2	11.534

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

using model chemistry: HF/CEP-121G*

States and conformations

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