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	hartrees
Energy at 0K	-526.272648
Energy at 298.15K	-526.275640
HF Energy	-526.272648
Nuclear repulsion energy	333.430375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3558	3499	47.91
2	A'	1825	1795	226.01
3	A'	1383	1360	18.88
4	A'	1243	1223	91.68
5	A'	1185	1165	235.41
6	A'	1115	1096	279.12
7	A'	770	757	3.89
8	A'	638	628	67.61
9	A'	562	553	7.85
10	A'	404	398	0.04
11	A'	375	369	1.79
12	A'	225	221	1.27
13	A"	1171	1152	265.86
14	A"	757	745	46.54
15	A"	616	606	83.93
16	A"	482	474	0.69
17	A"	223	220	0.00
18	A"	13	13	1.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.089	0.597	0.000
C2	-0.296	-0.905	0.000
O3	0.824	-1.663	0.000
O4	-1.438	-1.315	0.000
F5	-1.020	1.355	0.000
F6	0.824	0.893	1.099
F7	0.824	0.893	-1.099
H8	0.513	-2.599	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5501	2.3760	2.4469	1.3431	1.3546	1.3546	3.2235
C2	1.5501		1.3523	1.2133	2.3725	2.3862	2.3862	1.8772
O3	2.3760	1.3523		2.2881	3.5360	2.7822	2.7822	0.9863
O4	2.4469	1.2133	2.2881		2.7025	3.3465	3.3465	2.3349
F5	1.3431	2.3725	3.5360	2.7025		2.1951	2.1951	4.2400
F6	1.3546	2.3862	2.7822	3.3465	2.1951		2.1977	3.6740
F7	1.3546	2.3862	2.7822	3.3465	2.1951	2.1977		3.6740
H8	3.2235	1.8772	0.9863	2.3349	4.2400	3.6740	3.6740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.709	C1	C2	O4	124.165
C2	C1	F5	109.962	C2	C1	F6	110.288
C2	C1	F7	110.288	C2	O3	H8	105.716
O3	C2	O4	126.126	F5	C1	F6	108.917
F5	C1	F7	108.917	F6	C1	F7	108.429

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

using model chemistry: PBEPBEultrafine/6-31G*

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	0.705
2	C	0.422
3	O	-0.505
4	O	-0.391
5	F	-0.210
6	F	-0.219
7	F	-0.219
8	H	0.417

	x	y	z	Total
	1.002	-1.707	0.000	1.979
CHELPG
AIM
ESP

	x	y	z
x	4.808	-0.031	0.000
y	-0.031	4.779	0.000
z	0.000	0.000	3.112

<r²>	168.890
(<r²>)^1/2	12.996

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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