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	hartrees
Energy at 0K	-526.876689
Energy at 298.15K	-526.879975
HF Energy	-526.876689
Nuclear repulsion energy	337.673198

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3800	3625	100.34
2	A'	1903	1815	309.45
3	A'	1434	1368	41.91
4	A'	1280	1221	131.60
5	A'	1224	1168	253.59
6	A'	1166	1112	320.87
7	A'	810	773	3.50
8	A'	681	649	77.14
9	A'	597	569	8.76
10	A'	431	411	0.08
11	A'	393	375	1.94
12	A'	243	232	1.23
13	A"	1206	1151	318.96
14	A"	799	762	43.64
15	A"	605	577	106.43
16	A"	516	492	3.89
17	A"	247	235	0.06
18	A"	34	32	1.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.088	0.594	0.000
C2	-0.291	-0.908	0.000
O3	0.809	-1.653	0.000
O4	-1.414	-1.302	0.000
F5	-1.004	1.339	0.000
F6	0.809	0.892	1.082
F7	0.809	0.892	-1.082
H8	0.542	-2.582	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5485	2.3595	2.4187	1.3220	1.3339	1.3339	3.2085
C2	1.5485		1.3283	1.1908	2.3575	2.3700	2.3700	1.8704
O3	2.3595	1.3283		2.2508	3.4985	2.7648	2.7648	0.9670
O4	2.4187	1.1908	2.2508		2.6728	3.3052	3.3052	2.3385
F5	1.3220	2.3575	3.4985	2.6728		2.1582	2.1582	4.2155
F6	1.3339	2.3700	2.7648	3.3052	2.1582		2.1638	3.6482
F7	1.3339	2.3700	2.7648	3.3052	2.1582	2.1638		3.6482
H8	3.2085	1.8704	0.9670	2.3385	4.2155	3.6482	3.6482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.973	C1	C2	O4	123.478
C2	C1	F5	110.177	C2	C1	F6	110.400
C2	C1	F7	110.400	C2	O3	H8	108.122
O3	C2	O4	126.549	F5	C1	F6	108.704
F5	C1	F7	108.704	F6	C1	F7	108.403

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

using model chemistry: mPW1PW91/TZVP

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	0.420
2	C	0.166
3	O	-0.241
4	O	-0.256
5	F	-0.124
6	F	-0.138
7	F	-0.138
8	H	0.310

	x	y	z	Total
	1.053	-2.065	0.000	2.318
CHELPG
AIM
ESP

	x	y	z
x	5.169	0.021	0.000
y	0.021	4.799	0.000
z	0.000	0.000	3.520

<r²>	166.571
(<r²>)^1/2	12.906

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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