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	hartrees
Energy at 0K	-526.314702
Energy at 298.15K	-526.317726
HF Energy	-526.314702
Nuclear repulsion energy	333.341171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3574	3553	57.58
2	A'	1818	1807	236.20
3	A'	1374	1366	23.41
4	A'	1224	1217	85.23
5	A'	1168	1161	262.81
6	A'	1108	1101	279.96
7	A'	764	759	4.90
8	A'	639	635	66.99
9	A'	561	557	7.21
10	A'	405	402	0.08
11	A'	374	372	1.60
12	A'	223	222	1.28
13	A"	1145	1138	287.99
14	A"	759	755	41.26
15	A"	605	601	75.69
16	A"	484	481	0.90
17	A"	225	224	0.01
18	A"	16	16	1.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.088	0.594	0.000
C2	-0.295	-0.909	0.000
O3	0.823	-1.665	0.000
O4	-1.437	-1.317	0.000
F5	-1.020	1.354	0.000
F6	0.823	0.898	1.098
F7	0.823	0.898	-1.098
H8	0.508	-2.599	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5504	2.3754	2.4442	1.3438	1.3560	1.3560	3.2202
C2	1.5504		1.3505	1.2119	2.3759	2.3917	2.3917	1.8716
O3	2.3754	1.3505		2.2866	3.5374	2.7880	2.7880	0.9858
O4	2.4442	1.2119	2.2866		2.7032	3.3492	3.3492	2.3292
F5	1.3438	2.3759	3.5374	2.7032		2.1937	2.1937	4.2382
F6	1.3560	2.3917	2.7880	3.3492	2.1937		2.1958	3.6786
F7	1.3560	2.3917	2.7880	3.3492	2.1937	2.1958		3.6786
H8	3.2202	1.8716	0.9858	2.3292	4.2382	3.6786	3.6786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.746	C1	C2	O4	123.998
C2	C1	F5	110.148	C2	C1	F6	110.570
C2	C1	F7	110.570	C2	O3	H8	105.401
O3	C2	O4	126.257	F5	C1	F6	108.683
F5	C1	F7	108.683	F6	C1	F7	108.124

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.427
2	C	0.075
3	O	-0.121
4	O	-0.175
5	F	-0.113
6	F	-0.129
7	F	-0.129
8	H	0.165

	x	y	z	Total
	0.975	-1.818	0.000	2.063
CHELPG
AIM
ESP

	x	y	z
x	4.674	-0.056	0.000
y	-0.056	4.688	0.000
z	0.000	0.000	3.033

<r²>	169.222
(<r²>)^1/2	13.009

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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