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	hartrees
Energy at 0K	-524.611613
Energy at 298.15K	-524.615206
HF Energy	-524.611613
Nuclear repulsion energy	342.414248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4099	3715	156.07
2	A'	2059	1866	386.12
3	A'	1570	1423	73.07
4	A'	1423	1290	214.22
5	A'	1350	1224	225.91
6	A'	1269	1150	374.09
7	A'	883	800	2.62
8	A'	738	669	93.58
9	A'	651	590	10.87
10	A'	470	426	0.08
11	A'	423	384	2.49
12	A'	260	235	1.53
13	A"	1360	1232	323.69
14	A"	888	805	49.79
15	A"	621	563	114.54
16	A"	555	503	13.75
17	A"	271	245	0.24
18	A"	42	38	2.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.084	0.591	0.000
C2	-0.286	-0.903	0.000
O3	0.793	-1.648	0.000
O4	-1.392	-1.289	0.000
F5	-0.981	1.335	0.000
F6	0.793	0.884	1.061
F7	0.793	0.884	-1.061
H8	0.548	-2.561	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5392	2.3484	2.3903	1.2996	1.3095	1.3095	3.1859
C2	1.5392		1.3116	1.1709	2.3434	2.3422	2.3422	1.8560
O3	2.3484	1.3116		2.2141	3.4708	2.7454	2.7454	0.9457
O4	2.3903	1.1709	2.2141		2.6562	3.2596	3.2596	2.3191
F5	1.2996	2.3434	3.4708	2.6562		2.1163	2.1163	4.1853
F6	1.3095	2.3422	2.7454	3.2596	2.1163		2.1221	3.6134
F7	1.3095	2.3422	2.7454	3.2596	2.1163	2.1221		3.6134
H8	3.1859	1.8560	0.9457	2.3191	4.1853	3.6134	3.6134

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.672	C1	C2	O4	123.195
C2	C1	F5	110.995	C2	C1	F6	110.352
C2	C1	F7	110.352	C2	O3	H8	109.548
O3	C2	O4	126.133	F5	C1	F6	108.409
F5	C1	F7	108.409	F6	C1	F7	108.243

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

using model chemistry: HF/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	0.700
2	C	0.439
3	O	-0.345
4	O	-0.376
5	F	-0.213
6	F	-0.227
7	F	-0.227
8	H	0.250

	x	y	z	Total
	1.232	-1.907	0.000	2.270
CHELPG
AIM
ESP

	x	y	z
x	4.747	0.076	0.000
y	0.076	4.458	0.000
z	0.000	0.000	3.430

<r²>	162.988
(<r²>)^1/2	12.767

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

using model chemistry: HF/Def2TZVPP

States and conformations

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