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	hartrees
Energy at 0K	-526.528784
Energy at 298.15K	-526.532058
HF Energy	-526.528784
Nuclear repulsion energy	338.022346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3785	3638	94.76
2	A'	1899	1825	288.27
3	A'	1441	1385	38.00
4	A'	1283	1234	124.93
5	A'	1228	1180	240.28
6	A'	1165	1120	300.00
7	A'	812	780	3.22
8	A'	675	649	75.11
9	A'	594	571	8.44
10	A'	428	411	0.02
11	A'	392	376	2.06
12	A'	238	228	1.36
13	A"	1210	1163	287.43
14	A"	804	772	40.59
15	A"	607	583	93.27
16	A"	512	492	2.42
17	A"	243	234	0.03
18	A"	33	31	1.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.086	0.592	0.000
C2	-0.291	-0.904	0.000
O3	0.809	-1.649	0.000
O4	-1.415	-1.300	0.000
F5	-1.003	1.340	0.000
F6	0.809	0.887	1.081
F7	0.809	0.887	-1.081
H8	0.534	-2.576	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5429	2.3548	2.4157	1.3212	1.3332	1.3332	3.1994
C2	1.5429		1.3290	1.1914	2.3541	2.3636	2.3636	1.8644
O3	2.3548	1.3290		2.2510	3.4954	2.7569	2.7569	0.9668
O4	2.4157	1.1914	2.2510		2.6727	3.3014	3.3014	2.3287
F5	1.3212	2.3541	3.4954	2.6727		2.1577	2.1577	4.2066
F6	1.3332	2.3636	2.7569	3.3014	2.1577		2.1617	3.6381
F7	1.3332	2.3636	2.7569	3.3014	2.1577	2.1617		3.6381
H8	3.1994	1.8644	0.9668	2.3287	4.2066	3.6381	3.6381

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.939	C1	C2	O4	123.616
C2	C1	F5	110.318	C2	C1	F6	110.316
C2	C1	F7	110.316	C2	O3	H8	107.558
O3	C2	O4	126.445	F5	C1	F6	108.754
F5	C1	F7	108.754	F6	C1	F7	108.328

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

using model chemistry: HSEh1PBE/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	0.494
2	C	0.175
3	O	-0.221
4	O	-0.251
5	F	-0.129
6	F	-0.149
7	F	-0.149
8	H	0.229

	x	y	z	Total
	1.108	-1.873	0.000	2.177
CHELPG
AIM
ESP

	x	y	z
x	5.089	0.004	0.000
y	0.004	4.979	0.000
z	0.000	0.000	3.587

<r²>	165.841
(<r²>)^1/2	12.878

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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