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	hartrees
Energy at 0K	-526.639035
Energy at 298.15K	-526.642262
HF Energy	-526.639035
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3777	3582	90.72
2	A'	1934	1834	273.77
3	A'	1471	1395	36.28
4	A'	1318	1250	134.51
5	A'	1257	1192	232.48
6	A'	1190	1129	313.44
7	A'	813	771	4.61
8	A'	674	639	80.98
9	A'	594	563	8.80
10	A'	428	406	0.02
11	A'	394	373	2.12
12	A'	237	225	1.34
13	A"	1253	1189	284.49
14	A"	801	760	49.67
15	A"	627	595	109.36
16	A"	508	482	0.78
17	A"	239	227	0.05
18	A"	27	26	1.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.090	0.598	0.000
C2	-0.290	-0.903	0.000
O3	0.811	-1.651	0.000
O4	-1.419	-1.301	0.000
F5	-1.009	1.339	0.000
F6	0.811	0.888	1.085
F7	0.811	0.888	-1.085
H8	0.540	-2.582	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5480	2.3622	2.4259	1.3247	1.3352	1.3352	3.2116
C2	1.5480		1.3317	1.1977	2.3537	2.3661	2.3661	1.8730
O3	2.3622	1.3317		2.2581	3.5003	2.7617	2.7617	0.9694
O4	2.4259	1.1977	2.2581		2.6718	3.3089	3.3089	2.3406
F5	1.3247	2.3537	3.5003	2.6718		2.1664	2.1664	4.2152
F6	1.3352	2.3661	2.7617	3.3089	2.1664		2.1703	3.6460
F7	1.3352	2.3661	2.7617	3.3089	2.1664	2.1703		3.6460
H8	3.2116	1.8730	0.9694	2.3406	4.2152	3.6460	3.6460

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.003	C1	C2	O4	123.639
C2	C1	F5	109.796	C2	C1	F6	110.080
C2	C1	F7	110.080	C2	O3	H8	107.933
O3	C2	O4	126.357	F5	C1	F6	109.067
F5	C1	F7	109.067	F6	C1	F7	108.724

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

using model chemistry: wB97X-D/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.821
2	C	0.486
3	O	-0.563
4	O	-0.430
5	F	-0.248
6	F	-0.257
7	F	-0.257
8	H	0.447

	x	y	z	Total
	1.061	-1.817	0.000	2.104
CHELPG
AIM
ESP

	x	y	z
x	4.529	0.004	0.000
y	0.004	4.320	0.000
z	0.000	0.000	2.956

<r²>	166.023
(<r²>)^1/2	12.885

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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