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	hartrees
Energy at 0K	-526.723789
Energy at 298.15K	-526.726886
HF Energy	-526.723789
Nuclear repulsion energy	334.419675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3675	3627	68.40
2	A'	1808	1784	281.50
3	A'	1356	1338	20.85
4	A'	1205	1190	43.71
5	A'	1143	1128	326.99
6	A'	1092	1078	290.19
7	A'	764	754	3.93
8	A'	650	641	64.74
9	A'	565	558	5.55
10	A'	409	404	0.06
11	A'	376	371	1.48
12	A'	237	234	1.32
13	A"	1103	1088	290.36
14	A"	765	755	46.42
15	A"	591	583	76.79
16	A"	491	485	2.23
17	A"	239	236	0.01
18	A"	30	30	1.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	0.598	0.000
C2	-0.299	-0.916	0.000
O3	0.817	-1.665	0.000
O4	-1.428	-1.318	0.000
F5	-1.010	1.358	0.000
F6	0.817	0.897	1.094
F7	0.817	0.897	-1.094
H8	0.539	-2.597	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5618	2.3783	2.4422	1.3347	1.3489	1.3489	3.2268
C2	1.5618		1.3445	1.1991	2.3828	2.3930	2.3930	1.8785
O3	2.3783	1.3445		2.2725	3.5332	2.7859	2.7859	0.9724
O4	2.4422	1.1991	2.2725		2.7086	3.3381	3.3381	2.3467
F5	1.3347	2.3828	3.5332	2.7086		2.1792	2.1792	4.2481
F6	1.3489	2.3930	2.7859	3.3381	2.1792		2.1875	3.6716
F7	1.3489	2.3930	2.7859	3.3381	2.1792	2.1875		3.6716
H8	3.2268	1.8785	0.9724	2.3467	4.2481	3.6716	3.6716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.933	C1	C2	O4	123.575
C2	C1	F5	110.219	C2	C1	F6	110.313
C2	C1	F7	110.313	C2	O3	H8	108.354
O3	C2	O4	126.492	F5	C1	F6	108.667
F5	C1	F7	108.667	F6	C1	F7	108.613

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	1.565
2	C	0.705
3	O	-0.503
4	O	-0.665
5	F	-0.465
6	F	-0.442
7	F	-0.442
8	H	0.246

	x	y	z	Total
	1.070	-1.873	0.000	2.157
CHELPG
AIM
ESP

	x	y	z
x	6.127	0.007	0.000
y	0.007	6.113	0.000
z	0.000	0.000	4.493

<r²>	169.377
(<r²>)^1/2	13.014

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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