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	hartrees
Energy at 0K	-518.949707
Energy at 298.15K	-518.952076
HF Energy	-518.949707
Nuclear repulsion energy	322.204871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3780	3335	10.85
2	A'	1918	1692	62.73
3	A'	1491	1315	5.30
4	A'	1352	1193	70.28
5	A'	1232	1086	95.19
6	A'	1140	1006	149.20
7	A'	769	678	1.82
8	A'	597	526	53.56
9	A'	534	471	11.28
10	A'	377	332	0.18
11	A'	334	294	1.92
12	A'	173	153	0.35
13	A"	1316	1161	122.43
14	A"	690	609	17.22
15	A"	622	548	67.63
16	A"	445	392	0.29
17	A"	200	176	0.00
18	A"	18	16	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.097	0.628	0.000
C2	-0.321	-0.940	0.000
O3	0.851	-1.715	0.000
O4	-1.475	-1.403	0.000
F5	-1.052	1.412	0.000
F6	0.851	0.932	1.131
F7	0.851	0.932	-1.131
H8	0.487	-2.670	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.6234	2.4616	2.5685	1.3899	1.3932	1.3932	3.3215
C2	1.6234		1.4052	1.2429	2.4625	2.4819	2.4819	1.9094
O3	2.4616	1.4052		2.3469	3.6598	2.8783	2.8783	1.0226
O4	2.5685	1.2429	2.3469		2.8463	3.4847	3.4847	2.3353
F5	1.3899	2.4625	3.6598	2.8463		2.2650	2.2650	4.3619
F6	1.3932	2.4819	2.8783	3.4847	2.2650		2.2623	3.7931
F7	1.3932	2.4819	2.8783	3.4847	2.2650	2.2623		3.7931
H8	3.3215	1.9094	1.0226	2.3353	4.3619	3.7931	3.7931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.520	C1	C2	O4	126.787
C2	C1	F5	109.369	C2	C1	F6	110.490
C2	C1	F7	110.490	C2	O3	H8	102.567
O3	C2	O4	124.693	F5	C1	F6	108.946
F5	C1	F7	108.946	F6	C1	F7	108.565

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

using model chemistry: PBE1PBE/STO-3G

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	0.283
2	C	0.182
3	O	-0.214
4	O	-0.199
5	F	-0.089
6	F	-0.090
7	F	-0.090
8	H	0.216

	x	y	z	Total
	0.589	-1.223	0.000	1.358
CHELPG
AIM
ESP

	x	y	z
x	3.072	-0.012	0.000
y	-0.012	3.258	0.000
z	0.000	0.000	1.573

<r²>	177.737
(<r²>)^1/2	13.332

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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