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	hartrees
Energy at 0K	-527.033915
Energy at 298.15K	-527.037123
HF Energy	-527.033915
Nuclear repulsion energy	336.227096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3744	3604	94.18
2	A'	1859	1789	294.07
3	A'	1405	1353	30.25
4	A'	1251	1204	68.39
5	A'	1198	1153	303.47
6	A'	1138	1095	306.40
7	A'	792	762	3.58
8	A'	667	642	72.05
9	A'	584	562	7.15
10	A'	422	406	0.02
11	A'	386	372	1.80
12	A'	240	231	1.36
13	A"	1165	1121	290.85
14	A"	790	761	43.96
15	A"	599	576	91.94
16	A"	505	486	2.24
17	A"	245	235	0.06
18	A"	34	33	1.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.088	0.598	0.000
C2	-0.292	-0.912	0.000
O3	0.810	-1.662	0.000
O4	-1.417	-1.306	0.000
F5	-1.007	1.345	0.000
F6	0.810	0.896	1.086
F7	0.810	0.896	-1.086
H8	0.555	-2.595	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5565	2.3722	2.4273	1.3263	1.3383	1.3383	3.2263
C2	1.5565		1.3332	1.1929	2.3679	2.3796	2.3796	1.8837
O3	2.3722	1.3332		2.2561	3.5140	2.7789	2.7789	0.9671
O4	2.4273	1.1929	2.2561		2.6830	3.3156	3.3156	2.3558
F5	1.3263	2.3679	3.5140	2.6830		2.1651	2.1651	4.2384
F6	1.3383	2.3796	2.7789	3.3156	2.1651		2.1730	3.6645
F7	1.3383	2.3796	2.7789	3.3156	2.1651	2.1730		3.6645
H8	3.2263	1.8837	0.9671	2.3558	4.2384	3.6645	3.6645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.119	C1	C2	O4	123.432
C2	C1	F5	110.188	C2	C1	F6	110.345
C2	C1	F7	110.345	C2	O3	H8	108.913
O3	C2	O4	126.449	F5	C1	F6	108.682
F5	C1	F7	108.682	F6	C1	F7	108.549

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

using model chemistry: B3LYP/Def2TZVPP

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	0.510
2	C	0.221
3	O	-0.236
4	O	-0.245
5	F	-0.148
6	F	-0.162
7	F	-0.162
8	H	0.222

	x	y	z	Total
	1.097	-1.945	0.000	2.234
CHELPG
AIM
ESP

	x	y	z
x	5.425	0.005	0.000
y	0.005	5.260	0.000
z	0.000	0.000	3.866

<r²>	167.783
(<r²>)^1/2	12.953

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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