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	hartrees
Energy at 0K	-526.354313
Energy at 298.15K	-526.357568
HF Energy	-526.354313
Nuclear repulsion energy	338.635915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3797	3637	84.89
2	A'	1917	1836	258.54
3	A'	1452	1391	31.78
4	A'	1308	1253	143.65
5	A'	1241	1188	190.53
6	A'	1172	1123	281.26
7	A'	817	783	2.55
8	A'	673	644	74.70
9	A'	596	571	9.65
10	A'	430	411	0.01
11	A'	392	375	2.27
12	A'	234	224	1.35
13	A"	1240	1187	252.62
14	A"	806	772	38.94
15	A"	619	592	90.90
16	A"	512	490	1.45
17	A"	238	228	0.03
18	A"	31	30	1.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.088	0.594	0.000
C2	-0.293	-0.899	0.000
O3	0.809	-1.643	0.000
O4	-1.418	-1.298	0.000
F5	-1.000	1.338	0.000
F6	0.809	0.882	1.078
F7	0.809	0.882	-1.078
H8	0.526	-2.568	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5415	2.3513	2.4180	1.3172	1.3286	1.3286	3.1928
C2	1.5415		1.3302	1.1929	2.3461	2.3561	2.3561	1.8593
O3	2.3513	1.3302		2.2535	3.4872	2.7460	2.7460	0.9671
O4	2.4180	1.1929	2.2535		2.6689	3.2977	3.2977	2.3221
F5	1.3172	2.3461	3.4872	2.6689		2.1543	2.1543	4.1936
F6	1.3286	2.3561	2.7460	3.2977	2.1543		2.1553	3.6259
F7	1.3286	2.3561	2.7460	3.2977	2.1543	2.1553		3.6259
H8	3.1928	1.8593	0.9671	2.3221	4.1936	3.6259	3.6259

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.706	C1	C2	O4	123.832
C2	C1	F5	110.063	C2	C1	F6	110.137
C2	C1	F7	110.137	C2	O3	H8	106.998
O3	C2	O4	126.461	F5	C1	F6	109.029
F5	C1	F7	109.029	F6	C1	F7	108.410

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

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	0.287
2	C	0.304
3	O	-0.377
4	O	-0.324
5	F	-0.058
6	F	-0.082
7	F	-0.082
8	H	0.333

	x	y	z	Total
	1.098	-1.708	0.000	2.031
CHELPG
AIM
ESP

	x	y	z
x	4.876	-0.012	0.000
y	-0.012	4.920	0.000
z	0.000	0.000	3.486

<r²>	164.710
(<r²>)^1/2	12.834

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

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