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	hartrees
Energy at 0K	-526.949116
Energy at 298.15K	-526.952137
HF Energy	-526.949116
Nuclear repulsion energy	332.247250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3585	3574	60.70
2	A'	1772	1767	250.09
3	A'	1337	1333	12.84
4	A'	1187	1184	37.09
5	A'	1123	1120	305.80
6	A'	1070	1067	290.82
7	A'	749	747	3.73
8	A'	637	635	62.45
9	A'	554	553	5.68
10	A'	402	400	0.06
11	A'	369	368	1.45
12	A'	230	230	1.29
13	A"	1082	1079	271.55
14	A"	751	749	45.83
15	A"	586	585	76.33
16	A"	482	480	1.67
17	A"	232	232	0.02
18	A"	28	28	1.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	0.597	0.000
C2	-0.300	-0.917	0.000
O3	0.824	-1.674	0.000
O4	-1.437	-1.321	0.000
F5	-1.021	1.364	0.000
F6	0.824	0.901	1.103
F7	0.824	0.901	-1.103
H8	0.538	-2.612	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5622	2.3877	2.4496	1.3473	1.3609	1.3609	3.2402
C2	1.5622		1.3558	1.2063	2.3914	2.4053	2.4053	1.8911
O3	2.3877	1.3558		2.2882	3.5543	2.8017	2.8017	0.9803
O4	2.4496	1.2063	2.2882		2.7169	3.3567	3.3567	2.3590
F5	1.3473	2.3914	3.5543	2.7169		2.1986	2.1986	4.2702
F6	1.3609	2.4053	2.8017	3.3567	2.1986		2.2052	3.6932
F7	1.3609	2.4053	2.8017	3.3567	2.1986	2.2052		3.6932
H8	3.2402	1.8911	0.9803	2.3590	4.2702	3.6932	3.6932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.618	C1	C2	O4	123.950
C2	C1	F5	110.341	C2	C1	F6	110.555
C2	C1	F7	110.555	C2	O3	H8	106.999
O3	C2	O4	126.431	F5	C1	F6	108.545
F5	C1	F7	108.545	F6	C1	F7	108.230

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

using model chemistry: BLYP/cc-pVTZ

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	0.494
2	C	0.169
3	O	-0.220
4	O	-0.232
5	F	-0.131
6	F	-0.151
7	F	-0.151
8	H	0.222

	x	y	z	Total
	1.012	-1.881	0.000	2.136
CHELPG
AIM
ESP

	x	y	z
x	5.439	-0.033	0.000
y	-0.033	5.480	0.000
z	0.000	0.000	3.802

<r²>	170.992
(<r²>)^1/2	13.076

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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