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	hartrees
Energy at 0K	-526.787875
Energy at 298.15K	-526.791039
HF Energy	-526.787875
Nuclear repulsion energy	335.734968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3750	3603	74.31
2	A'	1886	1812	254.70
3	A'	1433	1377	29.42
4	A'	1287	1236	120.16
5	A'	1228	1180	228.63
6	A'	1156	1111	307.31
7	A'	797	766	4.30
8	A'	663	637	74.90
9	A'	583	560	8.44
10	A'	421	404	0.02
11	A'	388	373	1.97
12	A'	236	227	1.35
13	A"	1219	1171	274.21
14	A"	784	753	44.74
15	A"	612	588	100.71
16	A"	498	478	1.04
17	A"	235	226	0.04
18	A"	22	21	1.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	0.594	0.000
C2	-0.292	-0.903	0.000
O3	0.816	-1.656	0.000
O4	-1.425	-1.307	0.000
F5	-1.013	1.348	0.000
F6	0.816	0.889	1.090
F7	0.816	0.889	-1.090
H8	0.530	-2.586	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5443	2.3659	2.4291	1.3334	1.3442	1.3442	3.2113
C2	1.5443		1.3404	1.2025	2.3633	2.3722	2.3722	1.8738
O3	2.3659	1.3404		2.2679	3.5174	2.7693	2.7693	0.9729
O4	2.4291	1.2025	2.2679		2.6869	3.3215	3.3215	2.3362
F5	1.3334	2.3633	3.5174	2.6869		2.1779	2.1779	4.2261
F6	1.3442	2.3722	2.7693	3.3215	2.1779		2.1807	3.6537
F7	1.3442	2.3722	2.7693	3.3215	2.1779	2.1807		3.6537
H8	3.2113	1.8738	0.9729	2.3362	4.2261	3.6537	3.6537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.000	C1	C2	O4	123.869
C2	C1	F5	110.204	C2	C1	F6	110.232
C2	C1	F7	110.232	C2	O3	H8	107.120
O3	C2	O4	126.131	F5	C1	F6	108.857
F5	C1	F7	108.857	F6	C1	F7	108.413

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

using model chemistry: B3LYP/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	0.798
2	C	0.479
3	O	-0.459
4	O	-0.420
5	F	-0.239
6	F	-0.249
7	F	-0.249
8	H	0.340

	x	y	z	Total
	1.041	-1.789	0.000	2.069
CHELPG
AIM
ESP

	x	y	z
x	4.598	-0.019	0.000
y	-0.019	4.482	0.000
z	0.000	0.000	2.993

<r²>	167.166
(<r²>)^1/2	12.929

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

using model chemistry: B3LYP/6-31G**

States and conformations

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