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	hartrees
Energy at 0K	-526.694852
Energy at 298.15K	-526.698059
HF Energy	-526.694852
Nuclear repulsion energy	336.823055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3815	3632	108.76
2	A'	1906	1814	315.02
3	A'	1447	1378	48.79
4	A'	1283	1222	151.68
5	A'	1223	1164	233.22
6	A'	1172	1115	299.00
7	A'	807	768	5.12
8	A'	669	636	79.38
9	A'	588	559	9.06
10	A'	423	403	0.04
11	A'	390	371	2.03
12	A'	236	225	1.49
13	A"	1210	1152	314.48
14	A"	794	756	42.23
15	A"	605	575	108.87
16	A"	504	480	1.76
17	A"	242	230	0.04
18	A"	27	25	1.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.086	0.592	0.000
C2	-0.290	-0.906	0.000
O3	0.812	-1.652	0.000
O4	-1.420	-1.304	0.000
F5	-1.008	1.344	0.000
F6	0.812	0.890	1.086
F7	0.812	0.890	-1.086
H8	0.545	-2.583	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5448	2.3586	2.4218	1.3274	1.3395	1.3395	3.2084
C2	1.5448		1.3301	1.1985	2.3620	2.3706	2.3706	1.8732
O3	2.3586	1.3301		2.2589	3.5052	2.7646	2.7646	0.9688
O4	2.4218	1.1985	2.2589		2.6800	3.3130	3.3130	2.3446
F5	1.3274	2.3620	3.5052	2.6800		2.1668	2.1668	4.2230
F6	1.3395	2.3706	2.7646	3.3130	2.1668		2.1716	3.6492
F7	1.3395	2.3706	2.7646	3.3130	2.1668	2.1716		3.6492
H8	3.2084	1.8732	0.9688	2.3446	4.2230	3.6492	3.6492

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.024	C1	C2	O4	123.471
C2	C1	F5	110.415	C2	C1	F6	110.347
C2	C1	F7	110.347	C2	O3	H8	108.108
O3	C2	O4	126.504	F5	C1	F6	108.681
F5	C1	F7	108.681	F6	C1	F7	108.312

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

using model chemistry: mPW1PW91/6-31+G**

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	0.895
2	C	0.373
3	O	-0.429
4	O	-0.398
5	F	-0.289
6	F	-0.272
7	F	-0.272
8	H	0.393

	x	y	z	Total
	1.092	-2.044	0.000	2.318
CHELPG
AIM
ESP

	x	y	z
x	5.585	0.035	0.000
y	0.035	5.221	0.000
z	0.000	0.000	3.891

<r²>	167.212
(<r²>)^1/2	12.931

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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