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	hartrees
Energy at 0K	-524.577375
Energy at 298.15K	-524.580989
HF Energy	-524.577375
Nuclear repulsion energy	342.135248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4089	3715	156.81
2	A'	2067	1878	399.64
3	A'	1567	1423	79.07
4	A'	1426	1295	223.95
5	A'	1350	1227	228.72
6	A'	1270	1154	395.84
7	A'	883	802	2.87
8	A'	742	674	97.76
9	A'	653	593	11.88
10	A'	473	430	0.09
11	A'	425	386	2.45
12	A'	263	239	1.36
13	A"	1363	1238	347.50
14	A"	880	799	52.43
15	A"	620	563	125.88
16	A"	556	505	19.84
17	A"	272	247	0.36
18	A"	43	39	2.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.086	0.594	0.000
C2	-0.287	-0.902	0.000
O3	0.795	-1.644	0.000
O4	-1.393	-1.287	0.000
F5	-0.986	1.330	0.000
F6	0.795	0.883	1.064
F7	0.795	0.883	-1.064
H8	0.557	-2.562	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5419	2.3477	2.3927	1.3005	1.3107	1.3107	3.1910
C2	1.5419		1.3120	1.1708	2.3391	2.3435	2.3435	1.8622
O3	2.3477	1.3120		2.2167	3.4667	2.7427	2.7427	0.9483
O4	2.3927	1.1708	2.2167		2.6484	3.2604	3.2604	2.3297
F5	1.3005	2.3391	3.4667	2.6484		2.1220	2.1220	4.1869
F6	1.3107	2.3435	2.7427	3.2604	2.1220		2.1275	3.6142
F7	1.3107	2.3435	2.7427	3.2604	2.1220	2.1275		3.6142
H8	3.1910	1.8622	0.9483	2.3297	4.1869	3.6142	3.6142

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.436	C1	C2	O4	123.194
C2	C1	F5	110.467	C2	C1	F6	110.210
C2	C1	F7	110.210	C2	O3	H8	109.907
O3	C2	O4	126.370	F5	C1	F6	108.704
F5	C1	F7	108.704	F6	C1	F7	108.495

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

using model chemistry: HF/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	0.623
2	C	0.335
3	O	-0.324
4	O	-0.354
5	F	-0.193
6	F	-0.207
7	F	-0.207
8	H	0.328

	x	y	z	Total
	1.141	-2.048	0.000	2.344
CHELPG
AIM
ESP

	x	y	z
x	4.586	0.093	0.000
y	0.093	4.140	0.000
z	0.000	0.000	3.155

<r²>	163.487
(<r²>)^1/2	12.786

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

using model chemistry: HF/TZVP

States and conformations

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