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	hartrees
Energy at 0K	-526.823531
Energy at 298.15K	-526.826859
HF Energy	-526.823531
Nuclear repulsion energy	338.116633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3816	3610	123.29
2	A'	1938	1834	326.37
3	A'	1457	1379	57.79
4	A'	1312	1241	194.11
5	A'	1246	1179	201.36
6	A'	1185	1121	329.65
7	A'	825	780	3.16
8	A'	689	652	82.11
9	A'	603	571	10.03
10	A'	436	413	0.09
11	A'	397	376	2.14
12	A'	243	230	1.18
13	A"	1247	1180	323.98
14	A"	805	761	39.44
15	A"	590	558	115.36
16	A"	516	489	9.43
17	A"	251	237	0.11
18	A"	39	37	1.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	0.594	0.000
C2	-0.292	-0.906	0.000
O3	0.808	-1.650	0.000
O4	-1.414	-1.298	0.000
F5	-1.002	1.340	0.000
F6	0.808	0.888	1.080
F7	0.808	0.888	-1.080
H8	0.549	-2.584	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5470	2.3563	2.4154	1.3204	1.3314	1.3314	3.2106
C2	1.5470		1.3283	1.1886	2.3556	2.3655	2.3655	1.8769
O3	2.3563	1.3283		2.2504	3.4950	2.7575	2.7575	0.9692
O4	2.4154	1.1886	2.2504		2.6704	3.2993	3.2993	2.3471
F5	1.3204	2.3556	3.4950	2.6704		2.1559	2.1559	4.2192
F6	1.3314	2.3655	2.7575	3.2993	2.1559		2.1597	3.6445
F7	1.3314	2.3655	2.7575	3.2993	2.1559	2.1597		3.6445
H8	3.2106	1.8769	0.9692	2.3471	4.2192	3.6445	3.6445

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.830	C1	C2	O4	123.470
C2	C1	F5	110.219	C2	C1	F6	110.304
C2	C1	F7	110.304	C2	O3	H8	108.541
O3	C2	O4	126.700	F5	C1	F6	108.781
F5	C1	F7	108.781	F6	C1	F7	108.402

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

using model chemistry: M06-2X/TZVP

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	0.499
2	C	0.240
3	O	-0.303
4	O	-0.291
5	F	-0.150
6	F	-0.162
7	F	-0.162
8	H	0.329

	x	y	z	Total
	1.003	-2.114	0.000	2.340
CHELPG
AIM
ESP

	x	y	z
x	5.119	0.027	0.000
y	0.027	4.688	0.000
z	0.000	0.000	3.491

<r²>	166.365
(<r²>)^1/2	12.898

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

using model chemistry: M06-2X/TZVP

States and conformations

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