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	hartrees
Energy at 0K	-526.418682
Energy at 298.15K	-526.421950
HF Energy	-526.418682
Nuclear repulsion energy	338.063311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3783	3626	66.70
2	A'	1917	1837	300.15
3	A'	1453	1393	40.93
4	A'	1295	1241	88.64
5	A'	1243	1191	303.25
6	A'	1179	1130	326.86
7	A'	814	780	5.06
8	A'	678	650	83.35
9	A'	595	571	9.44
10	A'	431	413	0.06
11	A'	394	378	2.17
12	A'	238	228	1.21
13	A"	1221	1170	315.37
14	A"	809	775	54.23
15	A"	629	603	113.65
16	A"	514	493	1.32
17	A"	242	232	0.01
18	A"	29	28	1.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	0.591	0.000
C2	-0.291	-0.902	0.000
O3	0.809	-1.646	0.000
O4	-1.414	-1.300	0.000
F5	-1.005	1.337	0.000
F6	0.809	0.888	1.081
F7	0.809	0.888	-1.081
H8	0.541	-2.575	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5392	2.3508	2.4142	1.3229	1.3338	1.3338	3.1984
C2	1.5392		1.3284	1.1922	2.3503	2.3621	2.3621	1.8691
O3	2.3508	1.3284		2.2502	3.4922	2.7549	2.7549	0.9667
O4	2.4142	1.1922	2.2502		2.6693	3.3014	3.3014	2.3344
F5	1.3229	2.3503	3.4922	2.6693		2.1596	2.1596	4.2073
F6	1.3338	2.3621	2.7549	3.3014	2.1596		2.1623	3.6375
F7	1.3338	2.3621	2.7549	3.3014	2.1596	2.1623		3.6375
H8	3.1984	1.8691	0.9667	2.3344	4.2073	3.6375	3.6375

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.910	C1	C2	O4	123.734
C2	C1	F5	110.176	C2	C1	F6	110.401
C2	C1	F7	110.401	C2	O3	H8	108.017
O3	C2	O4	126.356	F5	C1	F6	108.754
F5	C1	F7	108.754	F6	C1	F7	108.301

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

using model chemistry: PBE1PBE/6-311G*

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	0.644
2	C	0.279
3	O	-0.492
4	O	-0.298
5	F	-0.178
6	F	-0.192
7	F	-0.192
8	H	0.427

	x	y	z	Total
	0.984	-2.026	0.000	2.252
CHELPG
AIM
ESP

	x	y	z
x	4.567	-0.020	0.000
y	-0.020	4.333	0.000
z	0.000	0.000	2.998

<r²>	165.711
(<r²>)^1/2	12.873

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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