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	hartrees
Energy at 0K	-523.383353
Energy at 298.15K	-523.386464
HF Energy	-523.383353
Nuclear repulsion energy	333.801087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3552	3409	56.42
2	A'	1847	1773	182.61
3	A'	1433	1375	26.01
4	A'	1318	1265	142.30
5	A'	1235	1185	169.36
6	A'	1117	1072	274.76
7	A'	777	746	3.97
8	A'	645	619	71.98
9	A'	574	551	18.69
10	A'	415	398	0.13
11	A'	383	367	2.32
12	A'	222	213	1.33
13	A"	1275	1224	238.99
14	A"	781	749	29.48
15	A"	618	593	160.39
16	A"	486	466	0.35
17	A"	227	218	0.01
18	A"	30	29	1.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	0.583	0.000
C2	-0.306	-0.887	0.000
O3	0.829	-1.628	0.000
O4	-1.442	-1.315	0.000
F5	-1.034	1.344	0.000
F6	0.829	0.881	1.101
F7	0.829	0.881	-1.101
H8	0.604	-2.596	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5213	2.3319	2.4369	1.3549	1.3611	1.3611	3.2204
C2	1.5213		1.3551	1.2141	2.3465	2.3721	2.3721	1.9359
O3	2.3319	1.3551		2.2922	3.5073	2.7403	2.7403	0.9938
O4	2.4369	1.2141	2.2922		2.6896	3.3455	3.3455	2.4136
F5	1.3549	2.3465	3.5073	2.6896		2.2131	2.2131	4.2665
F6	1.3611	2.3721	2.7403	3.3455	2.2131		2.2028	3.6543
F7	1.3611	2.3721	2.7403	3.3455	2.2131	2.2028		3.6543
H8	3.2204	1.9359	0.9938	2.4136	4.2665	3.6543	3.6543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.196	C1	C2	O4	125.593
C2	C1	F5	109.205	C2	C1	F6	110.641
C2	C1	F7	110.641	C2	O3	H8	110.062
O3	C2	O4	126.211	F5	C1	F6	109.145
F5	C1	F7	109.145	F6	C1	F7	108.032

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

using model chemistry: PBE1PBE/3-21G*

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	0.839
2	C	0.568
3	O	-0.560
4	O	-0.443
5	F	-0.270
6	F	-0.270
7	F	-0.270
8	H	0.405

	x	y	z	Total
	0.854	-2.201	0.000	2.361
CHELPG
AIM
ESP

	x	y	z
x	3.997	-0.084	0.000
y	-0.084	3.630	0.000
z	0.000	0.000	2.249

<r²>	168.171
(<r²>)^1/2	12.968

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

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