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	hartrees
Energy at 0K	-116.276921
Energy at 298.15K	-116.279814
HF Energy	-116.276921
Nuclear repulsion energy	179.596928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3662	3546	81.27
2	A'	1712	1658	228.25
3	A'	1369	1326	28.80
4	A'	1178	1141	50.65
5	A'	1118	1082	249.84
6	A'	1054	1021	314.21
7	A'	733	710	10.58
8	A'	610	591	73.33
9	A'	534	517	12.26
10	A'	387	375	0.53
11	A'	366	354	2.71
12	A'	225	217	1.27
13	A"	1090	1055	272.59
14	A"	719	697	38.06
15	A"	574	556	170.60
16	A"	454	440	0.11
17	A"	231	224	0.04
18	A"	39	38	1.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.085	0.590	0.000
C2	-0.306	-0.928	0.000
O3	0.843	-1.687	0.000
O4	-1.470	-1.351	0.000
F5	-1.053	1.392	0.000
F6	0.843	0.915	1.133
F7	0.843	0.915	-1.133
H8	0.651	-2.657	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5673	2.3993	2.4861	1.3923	1.4015	1.4015	3.2955
C2	1.5673		1.3771	1.2377	2.4373	2.4495	2.4495	1.9762
O3	2.3993	1.3771		2.3370	3.6157	2.8373	2.8373	0.9890
O4	2.4861	1.2377	2.3370		2.7740	3.4298	3.4298	2.4908
F5	1.3923	2.4373	3.6157	2.7740		2.2599	2.2599	4.3928
F6	1.4015	2.4495	2.8373	3.4298	2.2599		2.2660	3.7517
F7	1.4015	2.4495	2.8373	3.4298	2.2599	2.2660		3.7517
H8	3.2955	1.9762	0.9890	2.4908	4.3928	3.7517	3.7517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.976	C1	C2	O4	124.408
C2	C1	F5	110.739	C2	C1	F6	111.071
C2	C1	F7	111.071	C2	O3	H8	112.238
O3	C2	O4	126.615	F5	C1	F6	107.974
F5	C1	F7	107.974	F6	C1	F7	107.879

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

using model chemistry: B3LYP/CEP-31G

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	0.185
2	C	-0.013
3	O	-0.284
4	O	-0.024
5	F	-0.083
6	F	-0.098
7	F	-0.098
8	H	0.414

	x	y	z	Total
	0.918	-2.818	0.000	2.964
CHELPG
AIM
ESP

	x	y	z
x	5.066	-0.018	0.000
y	-0.018	4.491	0.000
z	0.000	0.000	3.142

<r²>	142.771
(<r²>)^1/2	11.949

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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