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	hartrees
Energy at 0K	-524.592785
Energy at 298.15K	-524.596366
HF Energy	-524.592785
Nuclear repulsion energy	342.326863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4085	3696	155.26
2	A'	2055	1859	387.41
3	A'	1569	1419	74.29
4	A'	1420	1284	203.95
5	A'	1348	1220	225.27
6	A'	1269	1148	370.16
7	A'	883	799	2.60
8	A'	737	667	93.14
9	A'	651	589	10.52
10	A'	470	425	0.07
11	A'	423	383	2.51
12	A'	259	234	1.54
13	A"	1355	1226	315.73
14	A"	887	802	48.88
15	A"	620	561	110.87
16	A"	554	501	14.33
17	A"	270	244	0.25
18	A"	42	38	2.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.085	0.593	0.000
C2	-0.287	-0.901	0.000
O3	0.795	-1.643	0.000
O4	-1.393	-1.287	0.000
F5	-0.985	1.331	0.000
F6	0.795	0.881	1.063
F7	0.795	0.881	-1.063
H8	0.555	-2.559	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5402	2.3466	2.3917	1.2993	1.3102	1.3102	3.1872
C2	1.5402		1.3118	1.1713	2.3389	2.3403	2.3403	1.8594
O3	2.3466	1.3118		2.2165	3.4661	2.7391	2.7391	0.9467
O4	2.3917	1.1713	2.2165		2.6500	3.2584	3.2584	2.3264
F5	1.2993	2.3389	3.4661	2.6500		2.1209	2.1209	4.1838
F6	1.3102	2.3403	2.7391	3.2584	2.1209		2.1258	3.6087
F7	1.3102	2.3403	2.7391	3.2584	2.1209	2.1258		3.6087
H8	3.1872	1.8594	0.9467	2.3264	4.1838	3.6087	3.6087

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.473	C1	C2	O4	123.210
C2	C1	F5	110.629	C2	C1	F6	110.124
C2	C1	F7	110.124	C2	O3	H8	109.773
O3	C2	O4	126.317	F5	C1	F6	108.735
F5	C1	F7	108.735	F6	C1	F7	108.441

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

using model chemistry: HF/daug-cc-pVTZ

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	3.393
2	C	0.355
3	O	-1.015
4	O	-1.150
5	F	-0.716
6	F	-0.653
7	F	-0.653
8	H	0.440

	x	y	z	Total
	1.241	-1.883	0.000	2.255
CHELPG
AIM
ESP

	x	y	z
x	5.110	0.075	0.000
y	0.075	4.935	0.000
z	0.000	0.000	3.845

<r²>	163.130
(<r²>)^1/2	12.772

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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