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	hartrees
Energy at 0K	-526.859382
Energy at 298.15K	-526.862664
HF Energy	-526.859382
Nuclear repulsion energy	337.692015

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3820	3654	99.40
2	A'	1898	1816	316.64
3	A'	1437	1374	42.39
4	A'	1277	1222	107.77
5	A'	1224	1171	267.74
6	A'	1168	1117	305.08
7	A'	809	773	3.31
8	A'	677	648	76.06
9	A'	595	570	7.73
10	A'	429	410	0.02
11	A'	390	373	1.93
12	A'	239	228	1.32
13	A"	1202	1150	293.30
14	A"	805	770	42.06
15	A"	603	577	92.10
16	A"	513	491	2.72
17	A"	246	235	0.05
18	A"	35	33	1.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.088	0.597	0.000
C2	-0.290	-0.910	0.000
O3	0.807	-1.656	0.000
O4	-1.413	-1.304	0.000
F5	-1.002	1.341	0.000
F6	0.807	0.893	1.081
F7	0.807	0.893	-1.081
H8	0.546	-2.584	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5532	2.3650	2.4225	1.3200	1.3317	1.3317	3.2133
C2	1.5532		1.3276	1.1902	2.3605	2.3715	2.3715	1.8716
O3	2.3650	1.3276		2.2483	3.5011	2.7693	2.7693	0.9635
O4	2.4225	1.1902	2.2483		2.6772	3.3059	3.3059	2.3404
F5	1.3200	2.3605	3.5011	2.6772		2.1546	2.1546	4.2192
F6	1.3317	2.3715	2.7693	3.3059	2.1546		2.1620	3.6505
F7	1.3317	2.3715	2.7693	3.3059	2.1546	2.1620		3.6505
H8	3.2133	1.8716	0.9635	2.3404	4.2192	3.6505	3.6505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.112	C1	C2	O4	123.476
C2	C1	F5	110.218	C2	C1	F6	110.342
C2	C1	F7	110.342	C2	O3	H8	108.507
O3	C2	O4	126.412	F5	C1	F6	108.680
F5	C1	F7	108.680	F6	C1	F7	108.527

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

using model chemistry: wB97X-D/aug-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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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	1.378
2	C	0.324
3	O	-0.255
4	O	-0.585
5	F	-0.344
6	F	-0.345
7	F	-0.345
8	H	0.172

	x	y	z	Total
	1.153	-1.885	0.000	2.210
CHELPG
AIM
ESP

	x	y	z
x	5.849	0.035	0.000
y	0.035	5.734	0.000
z	0.000	0.000	4.352

<r²>	166.521
(<r²>)^1/2	12.904

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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