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	hartrees
Energy at 0K	-526.717897
Energy at 298.15K	-526.720833
HF Energy	-526.717897
Nuclear repulsion energy	331.718178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3517	3489	40.36
2	A'	1794	1779	220.96
3	A'	1360	1349	12.63
4	A'	1219	1210	47.25
5	A'	1164	1154	279.58
6	A'	1090	1081	286.80
7	A'	754	748	3.96
8	A'	633	628	64.06
9	A'	555	550	6.79
10	A'	401	398	0.05
11	A'	371	368	1.55
12	A'	228	226	1.26
13	A"	1138	1128	261.83
14	A"	747	741	48.39
15	A"	607	602	81.08
16	A"	476	472	0.65
17	A"	225	223	0.01
18	A"	6	6	1.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.091	0.605	0.000
C2	-0.295	-0.913	0.000
O3	0.823	-1.672	0.000
O4	-1.438	-1.316	0.000
F5	-1.025	1.353	0.000
F6	0.823	0.899	1.102
F7	0.823	0.899	-1.102
H8	0.548	-2.614	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5666	2.3920	2.4554	1.3437	1.3553	1.3553	3.2521
C2	1.5666		1.3510	1.2121	2.3809	2.3975	2.3975	1.8989
O3	2.3920	1.3510		2.2886	3.5450	2.7975	2.7975	0.9818
O4	2.4554	1.2121	2.2886		2.7007	3.3516	3.3516	2.3730
F5	1.3437	2.3809	3.5450	2.7007		2.1993	2.1993	4.2682
F6	1.3553	2.3975	2.7975	3.3516	2.1993		2.2046	3.6928
F7	1.3553	2.3975	2.7975	3.3516	2.1993	2.2046		3.6928
H8	3.2521	1.8989	0.9818	2.3730	4.2682	3.6928	3.6928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.920	C1	C2	O4	123.678
C2	C1	F5	109.553	C2	C1	F6	110.068
C2	C1	F7	110.068	C2	O3	H8	107.936
O3	C2	O4	126.402	F5	C1	F6	109.144
F5	C1	F7	109.144	F6	C1	F7	108.840

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

using model chemistry: BLYP/6-31G*

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	0.717
2	C	0.434
3	O	-0.500
4	O	-0.393
5	F	-0.215
6	F	-0.223
7	F	-0.223
8	H	0.404

	x	y	z	Total
	0.969	-1.719	0.000	1.974
CHELPG
AIM
ESP

	x	y	z
x	4.826	-0.039	0.000
y	-0.039	4.837	0.000
z	0.000	0.000	3.114

<r²>	170.521
(<r²>)^1/2	13.058

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

using model chemistry: BLYP/6-31G*

States and conformations

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