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	hartrees
Energy at 0K	-526.782364
Energy at 298.15K	-526.785518
HF Energy	-526.782364
Nuclear repulsion energy	335.691763

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3681	3526	70.07
2	A'	1887	1808	255.00
3	A'	1435	1374	27.66
4	A'	1289	1235	98.23
5	A'	1233	1181	250.82
6	A'	1158	1110	308.28
7	A'	797	763	4.12
8	A'	663	635	74.90
9	A'	583	559	8.36
10	A'	421	403	0.02
11	A'	388	372	1.97
12	A'	235	226	1.32
13	A"	1220	1169	274.70
14	A"	785	752	46.96
15	A"	619	593	101.03
16	A"	500	479	0.80
17	A"	236	226	0.05
18	A"	23	22	1.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	0.595	0.000
C2	-0.293	-0.902	0.000
O3	0.816	-1.657	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	0.527	-2.590	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5441	2.3663	2.4296	1.3334	1.3441	1.3441	3.2143
C2	1.5441		1.3415	1.2025	2.3626	2.3722	2.3722	1.8762
O3	2.3663	1.3415		2.2684	3.5177	2.7696	2.7696	0.9766
O4	2.4296	1.2025	2.2684		2.6871	3.3219	3.3219	2.3359
F5	1.3334	2.3626	3.5177	2.6871		2.1779	2.1779	4.2282
F6	1.3441	2.3722	2.7696	3.3219	2.1779		2.1805	3.6572
F7	1.3441	2.3722	2.7696	3.3219	2.1779	2.1805		3.6572
H8	3.2143	1.8762	0.9766	2.3359	4.2282	3.6572	3.6572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.977	C1	C2	O4	123.932
C2	C1	F5	110.166	C2	C1	F6	110.248
C2	C1	F7	110.248	C2	O3	H8	107.016
O3	C2	O4	126.090	F5	C1	F6	108.861
F5	C1	F7	108.861	F6	C1	F7	108.414

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

using model chemistry: B3LYPultrafine/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	0.473
3	O	-0.543
4	O	-0.418
5	F	-0.239
6	F	-0.249
7	F	-0.249
8	H	0.428

	x	y	z	Total
	1.019	-1.790	0.000	2.059
CHELPG
AIM
ESP

	x	y	z
x	4.595	-0.017	0.000
y	-0.017	4.475	0.000
z	0.000	0.000	2.984

<r²>	167.210
(<r²>)^1/2	12.931

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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