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	hartrees
Energy at 0K	-526.500584
Energy at 298.15K	-526.503727
HF Energy	-526.500584
Nuclear repulsion energy	331.872404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3684	3487	84.83
2	A'	1817	1720	221.28
3	A'	1446	1369	35.95
4	A'	1267	1199	105.28
5	A'	1211	1146	213.72
6	A'	1123	1063	294.14
7	A'	777	736	8.91
8	A'	645	611	75.93
9	A'	570	539	14.82
10	A'	412	390	0.51
11	A'	390	369	2.47
12	A'	238	225	1.31
13	A"	1203	1139	262.00
14	A"	770	729	39.60
15	A"	613	581	173.38
16	A"	477	451	0.00
17	A"	239	226	0.02
18	A"	37	35	1.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.083	0.578	0.000
C2	-0.293	-0.896	0.000
O3	0.828	-1.649	0.000
O4	-1.439	-1.313	0.000
F5	-1.043	1.355	0.000
F6	0.828	0.890	1.114
F7	0.828	0.890	-1.114
H8	0.630	-2.607	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5215	2.3490	2.4274	1.3671	1.3764	1.3764	3.2316
C2	1.5215		1.3503	1.2195	2.3725	2.3852	2.3852	1.9436
O3	2.3490	1.3503		2.2917	3.5388	2.7732	2.7732	0.9776
O4	2.4274	1.2195	2.2917		2.6970	3.3519	3.3519	2.4401
F5	1.3671	2.3725	3.5388	2.6970		2.2264	2.2264	4.3000
F6	1.3764	2.3852	2.7732	3.3519	2.2264		2.2284	3.6754
F7	1.3764	2.3852	2.7732	3.3519	2.2264	2.2284		3.6754
H8	3.2316	1.9436	0.9776	2.4401	4.3000	3.6754	3.6754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.612	C1	C2	O4	124.275
C2	C1	F5	110.320	C2	C1	F6	110.687
C2	C1	F7	110.687	C2	O3	H8	112.217
O3	C2	O4	126.113	F5	C1	F6	108.487
F5	C1	F7	108.487	F6	C1	F7	108.095

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

using model chemistry: mPW1PW91/6-31G

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	0.811
2	C	0.455
3	O	-0.546
4	O	-0.356
5	F	-0.264
6	F	-0.265
7	F	-0.265
8	H	0.430

	x	y	z	Total
	0.920	-2.510	0.000	2.673
CHELPG
AIM
ESP

	x	y	z
x	4.583	-0.063	0.000
y	-0.063	3.911	0.000
z	0.000	0.000	2.664

<r²>	170.509
(<r²>)^1/2	13.058

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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