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	hartrees
Energy at 0K	-526.811373
Energy at 298.15K	-526.814642
HF Energy	-526.811373
Nuclear repulsion energy	338.012551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3788	3615	66.51
2	A'	1915	1828	302.29
3	A'	1450	1384	40.18
4	A'	1292	1233	78.07
5	A'	1241	1184	316.68
6	A'	1177	1123	330.39
7	A'	812	775	5.14
8	A'	678	648	83.53
9	A'	595	568	9.32
10	A'	431	411	0.06
11	A'	394	376	2.14
12	A'	238	227	1.21
13	A"	1217	1161	316.58
14	A"	809	772	55.27
15	A"	629	600	114.17
16	A"	514	491	1.31
17	A"	242	231	0.02
18	A"	29	28	1.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	0.591	0.000
C2	-0.291	-0.902	0.000
O3	0.809	-1.647	0.000
O4	-1.413	-1.301	0.000
F5	-1.005	1.338	0.000
F6	0.809	0.888	1.081
F7	0.809	0.888	-1.081
H8	0.543	-2.576	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5399	2.3517	2.4142	1.3232	1.3341	1.3341	3.1993
C2	1.5399		1.3285	1.1914	2.3513	2.3631	2.3631	1.8700
O3	2.3517	1.3285		2.2494	3.4933	2.7563	2.7563	0.9659
O4	2.4142	1.1914	2.2494		2.6701	3.3017	3.3017	2.3355
F5	1.3232	2.3513	3.4933	2.6701		2.1597	2.1597	4.2090
F6	1.3341	2.3631	2.7563	3.3017	2.1597		2.1627	3.6385
F7	1.3341	2.3631	2.7563	3.3017	2.1597	2.1627		3.6385
H8	3.1993	1.8700	0.9659	2.3355	4.2090	3.6385	3.6385

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.928	C1	C2	O4	123.739
C2	C1	F5	110.191	C2	C1	F6	110.416
C2	C1	F7	110.416	C2	O3	H8	108.140
O3	C2	O4	126.333	F5	C1	F6	108.731
F5	C1	F7	108.731	F6	C1	F7	108.302

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

using model chemistry: mPW1PW91/6-311G*

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	0.657
2	C	0.288
3	O	-0.496
4	O	-0.303
5	F	-0.182
6	F	-0.196
7	F	-0.196
8	H	0.427

	x	y	z	Total
	0.982	-2.037	0.000	2.262
CHELPG
AIM
ESP

	x	y	z
x	4.563	-0.018	0.000
y	-0.018	4.326	0.000
z	0.000	0.000	2.996

<r²>	165.765
(<r²>)^1/2	12.875

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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