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	hartrees
Energy at 0K	-526.698575
Energy at 298.15K	-526.701833
HF Energy	-526.207540
Nuclear repulsion energy	336.959616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3756	3603	97.21
2	A'	1852	1777	256.88
3	A'	1430	1372	37.35
4	A'	1273	1221	94.25
5	A'	1222	1172	262.27
6	A'	1145	1098	305.69
7	A'	802	769	2.59
8	A'	670	643	71.01
9	A'	592	568	8.26
10	A'	427	409	0.04
11	A'	391	375	2.07
12	A'	239	230	1.27
13	A"	1195	1147	284.80
14	A"	794	762	38.84
15	A"	605	580	94.02
16	A"	510	489	2.22
17	A"	246	236	0.07
18	A"	33	31	1.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	0.592	0.000
C2	-0.295	-0.903	0.000
O3	0.813	-1.652	0.000
O4	-1.423	-1.302	0.000
F5	-1.003	1.347	0.000
F6	0.813	0.887	1.084
F7	0.813	0.887	-1.084
H8	0.533	-2.580	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5428	2.3587	2.4224	1.3260	1.3379	1.3379	3.2029
C2	1.5428		1.3371	1.1972	2.3589	2.3678	2.3678	1.8701
O3	2.3587	1.3371		2.2634	3.5062	2.7612	2.7612	0.9686
O4	2.4224	1.1972	2.2634		2.6823	3.3119	3.3119	2.3369
F5	1.3260	2.3589	3.5062	2.6823		2.1645	2.1645	4.2167
F6	1.3379	2.3678	2.7612	3.3119	2.1645		2.1687	3.6432
F7	1.3379	2.3678	2.7612	3.3119	2.1645	2.1687		3.6432
H8	3.2029	1.8701	0.9686	2.3369	4.2167	3.6432	3.6432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.767	C1	C2	O4	123.793
C2	C1	F5	110.396	C2	C1	F6	110.363
C2	C1	F7	110.363	C2	O3	H8	107.318
O3	C2	O4	126.440	F5	C1	F6	108.685
F5	C1	F7	108.685	F6	C1	F7	108.290

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

using model chemistry: B2PLYP/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	0.520
2	C	0.174
3	O	-0.234
4	O	-0.241
5	F	-0.138
6	F	-0.158
7	F	-0.158
8	H	0.236

	x	y	z	Total
	1.028	-1.896	0.000	2.157
CHELPG
AIM
ESP

	x	y	z
x	5.158	-0.009	0.000
y	-0.009	4.990	0.000
z	0.000	0.000	3.600

<r²>	166.850
(<r²>)^1/2	12.917

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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