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	hartrees
Energy at 0K	-524.520444
Energy at 298.15K	-524.524061
HF Energy	-524.520444
Nuclear repulsion energy	342.433545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4108	3732	154.19
2	A'	2082	1891	388.85
3	A'	1585	1440	86.75
4	A'	1426	1295	211.06
5	A'	1358	1234	246.41
6	A'	1276	1159	405.78
7	A'	884	803	4.67
8	A'	739	672	101.65
9	A'	650	590	11.59
10	A'	472	429	0.21
11	A'	426	387	2.51
12	A'	261	237	1.52
13	A"	1362	1237	352.47
14	A"	887	806	55.96
15	A"	623	566	129.77
16	A"	554	503	12.14
17	A"	270	246	0.26
18	A"	46	41	1.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.085	0.590	0.000
C2	-0.287	-0.897	0.000
O3	0.796	-1.639	0.000
O4	-1.393	-1.282	0.000
F5	-0.987	1.329	0.000
F6	0.796	0.878	1.064
F7	0.796	0.878	-1.064
H8	0.553	-2.554	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5325	2.3389	2.3850	1.3023	1.3123	1.3123	3.1780
C2	1.5325		1.3125	1.1712	2.3339	2.3360	2.3360	1.8574
O3	2.3389	1.3125		2.2179	3.4623	2.7323	2.7323	0.9468
O4	2.3850	1.1712	2.2179		2.6431	3.2546	3.2546	2.3246
F5	1.3023	2.3339	3.4623	2.6431		2.1252	2.1252	4.1773
F6	1.3123	2.3360	2.7323	3.2546	2.1252		2.1289	3.6011
F7	1.3123	2.3360	2.7323	3.2546	2.1252	2.1289		3.6011
H8	3.1780	1.8574	0.9468	2.3246	4.1773	3.6011	3.6011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.353	C1	C2	O4	123.245
C2	C1	F5	110.572	C2	C1	F6	110.159
C2	C1	F7	110.159	C2	O3	H8	109.530
O3	C2	O4	126.402	F5	C1	F6	108.745
F5	C1	F7	108.745	F6	C1	F7	108.409

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

using model chemistry: HF/6-311G**

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	0.894
2	C	0.395
3	O	-0.392
4	O	-0.394
5	F	-0.254
6	F	-0.269
7	F	-0.269
8	H	0.290

	x	y	z	Total
	1.107	-2.011	0.000	2.296
CHELPG
AIM
ESP

	x	y	z
x	4.110	0.054	0.000
y	0.054	3.751	0.000
z	0.000	0.000	2.752

<r²>	162.771
(<r²>)^1/2	12.758

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

using model chemistry: HF/6-311G**

States and conformations

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